X

Search Results

Searching....

B.5 Alphabetical Listing of $rem Variables

B.5.1 Overview

(July 14, 2022)

BASIS

BASIS
       Specifies the electronic basis sets to be used.
TYPE:
       STRING
DEFAULT:
       No default basis set
OPTIONS:
       General, Gen User defined ($basis keyword required). Symbol Use standard basis sets as per Chapter 8. Mixed Use a mixture of basis sets (see Chapter 8).
RECOMMENDATION:
       Consult literature and reviews to aid your selection.

CONCENTRIC_REF_BASIS

CONCENTRIC_REF_BASIS
       Specify the projection basis (PB) in the concentric localization procedure
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       Parsed in the same way as BASIS; if unspecified, the working basis (WB) will be used as PB.
RECOMMENDATION:
       WB is usually a good choice; a smaller basis can chosen with caution to further reduce the computational cost.

CONCENTRIC_VIRTS_ZETA

CONCENTRIC_VIRTS_ZETA
       Specify the size of the truncated virtual space
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       m The total number of the CL-truncated virtuals is m×noccactive
RECOMMENDATION:
       Use the default; set it to a larger value if higher accuracy is requested.

CONCENTRIC_VIRTS

CONCENTRIC_VIRTS
       Use the concentric localization (CL) scheme to truncate the virtual space
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use the CL scheme to truncate the virtual space FALSE Leave the virtual space untruncated
RECOMMENDATION:
       Use CL truncation for WFT-in-DFT calculations.

CVS_IP_ALPHA

CVS_IP_ALPHA
       Sets the number of ionized target states derived by removing α electron (MS=-12).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/α states.
OPTIONS:
       [i,j,k] Find i ionized states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

CVS_IP_BETA

CVS_IP_BETA
       Sets the number of ionized target states derived by removing β electron (MS=12, default for CVS-IP).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/β states.
OPTIONS:
       [i,j,k] Find i ionized states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

CVS_IP_STATES

CVS_IP_STATES
       Sets the number of core-ionized states to find. By default, β electron will be removed.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP states.
OPTIONS:
       [i,j,k…] Find i ionized states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIRECT_DIAG

DIRECT_DIAG
       Perform direct diagonalization to obtain all the NEO excitation energies.
TYPE:
       INTEGER
DEFAULT:
       0 Use Davidson algorithm.
OPTIONS:
       1 Do the direct diagonalization. 0 Use Davidson algorithm.
RECOMMENDATION:
       Only use this option when Davidson solutions are not stable.

DISTORT

DISTORT
       Specifies whether to apply pressure or external force to a chemical system
TYPE:
       LOGICAL
DEFAULT:
       False
OPTIONS:
       False Do not use pressure or force True Use pressure or force
RECOMMENDATION:
       Set to true to apply pressure or force.

EDA2_MOM

EDA2_MOM
       Perform ALMO-EDA calculation with non-aufbau electronic configurations using MOM
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Standard ALMO-EDA calculation TRUE ALMO-EDA for non-aufbau states
RECOMMENDATION:
       None

EDA_ALIGN_FRGM_SPIN

EDA_ALIGN_FRGM_SPIN
       Turn on the fragment spin alignment procedure
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not performed the spin alignment procedure (turned on by default in unrestricted cases) 1 Perform fragment spin alignment; use GDM for the polarization step preceding the MOM calculations 2 Perform fragment spin alignment; use GDM and perform stability analysis for the polarization step
RECOMMENDATION:
       Use 1 or 2 when the radical is of highly symmetric structure

EDA_NOCV

EDA_NOCV
       Perform the NOCV analysis and plot the significant NOCVs
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform NOCV analysis 1 Plot NOCV pair contributions to density deformation 2 Plot both NOCV pair contribution to density deformation and NOCV orbitals
RECOMMENDATION:
       None

EDA_PLOT_DIFF_DEN

EDA_PLOT_DIFF_DEN
       Plot changes in electron density due to POL and CT
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not make EDD plots TRUE Make EDD plots
RECOMMENDATION:
       None

EIGSLV_METH

EIGSLV_METH
       Control the method for solving the ALMO-CIS eigen-equation
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Explicitly build the Hamiltonian then diagonalize (full-spectrum) 1 Use the Davidson method (currently only available for restricted cases)
RECOMMENDATION:
       None; use 1 for ALMO-TDA calculations (0 unavailable)

ENV_METHOD

ENV_METHOD
       Specify the low-level theory in a projection-based embedding calculation
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       Parsed in the same way as $rem variable “METHOD
RECOMMENDATION:
       A mean-field method (pure or hybrid density functional) should be chosen.

ESP_EFIELD

ESP_EFIELD
       Triggers the calculation of ESP and/or electric field at nuclear positions or on a given grid of points
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Compute ESP only 1 Compute both ESP and electric field 2 Compute electric field only
RECOMMENDATION:
       None

EX_EDA

EX_EDA
       Perform an ALMO-EDA calculation with one or more fragments excited.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform EDA with excited-state molecule(s) taken into account. FALSE
RECOMMENDATION:
       None

FIXING_V_EMBED

FIXING_V_EMBED
       Invoke the linearized approximation for the energy functional used for embedding calculations
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       TRUE Use the linearized approximation for energy functional [Eq. (11.107)] FALSE Use the original energy functional [Eq. (11.101)]
RECOMMENDATION:
       Use the default to achieve savings in computational costs

FODFT_DONOR

FODFT_DONOR
       Specify the donor fragment in FODFT calculation
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 First fragment as donor 2 Second fragment as donor
RECOMMENDATION:
       With FODFT_METHOD = 1, the charged fragment needs to be the donor fragment

FODFT_METHOD

FODFT_METHOD
       Specify the flavor of FODFT method
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 FODFT(2n-1)@D+A (HT) / FODFT(2n+1)@D-A (ET) 2 FODFT(2n)@DA 3 FODFT(2n-1)@DA (HT) / FODFT(2n+1)@D-A- (ET)
RECOMMENDATION:
       The default approach shows the best overall performance

FRAG_DIABAT_DOHT

FRAG_DIABAT_DOHT
       Specify whether hole or electron transfer is considered
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       TRUE Do hole transfer FALSE Do electron transfer
RECOMMENDATION:
       Need to be specified for POD and FODFT calculations

FRAG_DIABAT_METHOD

FRAG_DIABAT_METHOD
       Specify fragment based diabatization method
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       ALMO_MSDFT Perform ALMO(MSDFT) diabatization POD Perform projection operator diabatization (the original method) POD2_L Perform POD2 with Löwdin orthogonalization POD2_GS Perform POD2 with Grad-Schmidt orthogonalization ESID The energy-split-in-dimer method, 1210 Valeev E. F. et al.
J. Am. Chem. Soc.
(2006), 128, pp. 9882.
Link
which is equivalent to the FMO approach
introduced in Section 10.15.2.5 FODFT Calculate electronic coupling using fragment orbital DFT

RECOMMENDATION:
       NONE

FRAG_DIABAT_PRINT

FRAG_DIABAT_PRINT
       Specify the print level for fragment based diabatization calculations
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No additional prints 1 Print additional details
RECOMMENDATION:
       Use the default unless debug information is needed

GAP_TOL

GAP_TOL
       HOMO/LUMO gap threshold to control whether to shift the diagonal elements of the virtual block of the Fock matrix or not. If the HOMO/LUMO gap is less than this threshold, at a given SCF iteration, then the diagonal elements of the virtual block of the Fock matrix are shifted. Otherwise no level-shift is applied.
TYPE:
       INTEGER
DEFAULT:
       300
OPTIONS:
       User-defined
RECOMMENDATION:
       The input number must be an integer between 0 and 9999. The actual threshold is equal to GAP_TOL divided by 1000, in Hartree. The default value is provided to make the level-shifting calculation run and should not be taken as optimal for any specific problem. Trial and error may be required to find the optimal threshold. Larger values of GAP_TOL generally lead to level-shifting being used more frequently during the SCF convergence process.

GEN_SCFMAN_EMBED

GEN_SCFMAN_EMBED
       Run a projection-based embedding calculation using the implementation based onGEN_SCFMAN
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a projection-based embedding calculation FALSE Do not perform an embedding calculation
RECOMMENDATION:
       None

GUESS_GRID

GUESS_GRID
       Specifies the type of grid to use for SAP guess generation. The options are the same as those of the $rem variable XC_GRID.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 Use SG-0 for H, C, N, and O; SG-1 for all other atoms. n Use SG-n for all atoms, n=1,2, or 3 XY A string of two six-digit integers X and Y, where X is the number of radial points and Y is the number of angular points where possible numbers of Lebedev angular points, which must be an allowed value from Table 5.2 in Section 5.5. -XY Similar format for Gauss-Legendre grids, with the six-digit integer X corresponding to the number of radial points and the six-digit integer Y providing the number of Gauss-Legendre angular points, Y=2N2.
RECOMMENDATION:
       Larger grids may be required if the SAP guess is poor.

JOBTYPE

JOBTYPE
       Specifies the calculation.
TYPE:
       STRING
DEFAULT:
       Default is single-point, which should be changed to one of the following options.
OPTIONS:
       OPT Equilibrium structure optimization. TS Transition structure optimization is currently not available in NEO. RPATH Intrinsic reaction path following is currently not available in NEO.
RECOMMENDATION:
       Application-dependent. Always use SYM_IGNORE = TRUE with geometry optimization.

LEVEL_SHIFT

LEVEL_SHIFT
       Determine whether to invoke level-shifting or not together with DIIS.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TURE, FALSE
RECOMMENDATION:
       Use TRUE if level-shifting is necessary to accelerate SCF convergence.

LSHIFT

LSHIFT
       Constant shift applied to all diagonal elements of the virtual block of the Fock matrix.
TYPE:
       INTEGER
DEFAULT:
       200
OPTIONS:
       User-defined
RECOMMENDATION:
       The input number must be an integer between 0 and 9999. The actual shift is equal to GAP_TOL divided by 1000, in Hartree. The default value is provided to make the level-shifting calculation run and should not be taken as optimal for any specific problem. Trial and error may be required to find the optimal threshold. Larger level shifts make the SCF process more stable but also slow down convergence, thus requiring more SCF cycles.

MAX_DP_CYCLES

MAX_DP_CYCLES
       The maximum number of SCF iterations with damping when SCF_ALGORITHM = DP_DIIS and DP_GDM. See also THRESH_DP_SWITCH.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       1 Only a single SCF step with damping, and no damping for the remaining SCF steps. n n SCF iterations with damping before turning damping off.
RECOMMENDATION:
       Increase this number if strong fluctuation continues after damping is turned off.

MAX_LS_CYCLES

MAX_LS_CYCLES
       The maximum number of DIIS iterations with level-shifting when SCF_ALGORITHM = LS_DIIS. See also THRESH_LS_SWITCH.
TYPE:
       INTEGER
DEFAULT:
       MAX_SCF_CYCLES
OPTIONS:
       1 Only a single DIIS step with level-shifting, and no level-shifting for the remaining DIIS steps. n n DIIS iterations with level-shifting before turning level-shifting off.
RECOMMENDATION:
       None

MAX_SCF_CYCLES

MAX_SCF_CYCLES
       Controls the maximum number of SCF iterations permitted.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n n>0 User-selected.
RECOMMENDATION:
       Increase for slowly converging systems such as those containing transition metals.

METHOD

METHOD
       Specifies the exchange-correlation functional.
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use METHOD = NAME, where NAME is one of the following: HF for Hartree-Fock theory; one of the DFT methods listed in Section 5.3.5.;
RECOMMENDATION:
       In general, consult the literature to guide your selection. Our recommendations for DFT are indicated in bold in Section 5.3.5.

MOM_METHOD

MOM_METHOD
       Determines the target orbitals with which to maximize the overlap on each SCF cycle.
TYPE:
       INTEGER
DEFAULT:
       MOM
OPTIONS:
       MOM Maximize overlap with the orbitals from the previous SCF cycle. IMOM Maximize overlap with the initial guess orbitals.
RECOMMENDATION:
       If appropriate guess orbitals can be obtained, then IMOM can provide more reliable convergence to the desired solution. 63 Barca G. M. J., Gilbert A. T. B., Gill P. M. W.
J. Chem. Theory Comput.
(2018), 14, pp. 1501.
Link

MSDFT_METHOD

MSDFT_METHOD
       Specify the scheme for ALMO(MSDFT)
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       1 The original MSDFT scheme [Eq. (10.141)] 2 The ALMO(MSDFT2) approach [Eq. (10.144)]
RECOMMENDATION:
       Use the default method. Note that the method will be automatically reset to 1 if a meta-GGA functional is requested.

MSDFT_PINV_THRESH

MSDFT_PINV_THRESH
       Set the threshold for pseudo-inverse of the interstate overlap
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       n Set the threshold to 10-n
RECOMMENDATION:
       Use the default value

NDAMP

NDAMP
       Determine the mixing coefficient. α = NDAMP/100.
TYPE:
       INTEGER
DEFAULT:
       75
OPTIONS:
       User-defined. Integers between 0 and 100.
RECOMMENDATION:
       Increase NDAMP if strong fluctuations happen during the SCF process.

NEO_BASIS_LIN_DEP_THRESH

NEO_BASIS_LIN_DEP_THRESH
       This keyword is used to set the liner dependency threshold for nuclear basis sets. It is defined as 10-NEO_BASIS_LIN_DEP_THRESH.
TYPE:
       DOUBLE
DEFAULT:
       5.0
OPTIONS:
       User-defined
RECOMMENDATION:
       No recommendation.

NEO_CCSD_CONVERGENCE

NEO_CCSD_CONVERGENCE
       NEO-RICCSD is considered converged when the energy error is less than 10-NEO_CCSD_CONVERGENCE.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       User-defined
RECOMMENDATION:
       None

NEO_CCSD_MAX_CYCLES

NEO_CCSD_MAX_CYCLES
       Controls the maximum number of CC iterations permitted.
TYPE:
       INTEGER
DEFAULT:
       5000
OPTIONS:
       n Set the maximum number of iterations to n>0.
RECOMMENDATION:
       None

NEO_EPC

NEO_EPC
       Specifies the electron-proton correlation functional.
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use NEO_EPC = NAME, where NAME can be either epc172 or epc19.
RECOMMENDATION:
       Consult the NEO literature to guide your selection.

NEO_E_CONV

NEO_E_CONV
       Energy convergence criteria in the NEO-SCF calculations so that the difference in energy between electronic and protonic iterations is less than 10-NEO_E_CONV.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       User-defined
RECOMMENDATION:
       Tighter criteria for geometry optimization are recommended.

NEO_ISOTOPE

NEO_ISOTOPE
       Enable calculations of different types of isotopes. Only one type of isotope is allowed at present.
TYPE:
       INTEGER
DEFAULT:
       1 Default is the proton isotope.
OPTIONS:
       1 This NEO calculation is using proton isotope. 2 This NEO calculation is using deuterium isotope. 3 This NEO calculation is using tritium isotope.
RECOMMENDATION:
       Refer to the NEO literature for the best performance on the isotope effects calculations.

NEO_N_SCF_CONVERGENCE

NEO_N_SCF_CONVERGENCE
       NEO-SCF is considered converged when the nuclear wave function error is less that 10-NEO_N_SCF_CONVERGENCE.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       User-defined
RECOMMENDATION:
       None.

NEO_PURECART

NEO_PURECART
       This keyword is used to specify Cartesian or spherical Gaussians for nuclear basis functions.
TYPE:
       INTEGER
DEFAULT:
       2222
OPTIONS:
       User-defined
RECOMMENDATION:
       The default value corresponds to the use of Cartesian Gaussians for all angular momentum classes. The value NEO_PURECART = 1111 would use spherical Gaussians instead, similar to the use of PURECART.

NEO_RICCSD

NEO_RICCSD
       Enable a NEO-RICCSD calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 Enable this option. 0 Disable this option.
RECOMMENDATION:
       Both electronic and protonic auxiliary basis sets must be specified.

NEO_SCFV

NEO_SCFV
       Enable a NEO-SCFV calculation
TYPE:
       INTEGER
DEFAULT:
       0 No NEO-SCFV calculation.
OPTIONS:
       1 Enable a NEO-SCFV calculation. 0 Disable a NEO-SCFV calculation.
RECOMMENDATION:
       None.

NEO_SET_ESTATE

NEO_SET_ESTATE
       This keyword is used to specify for which vibronic excited state with dominant electronic character the gradient or geometry optimization is needed.
TYPE:
       INTEGER
DEFAULT:
       No default.
OPTIONS:
       n n>0 Looks to calculate gradient or conduct geometry optimization for the nth NEO vibronic excited state with dominant electronic character.
RECOMMENDATION:
       Make sure enough roots are requested by the SET_ROOTS keyword because the vibronic excited states with dominant protonic character usually come before.

NEO_SET_OPT

NEO_SET_OPT
       Enable a NEO excited state geometry optimization.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 Enable a NEO excited state geometry optimization. 0 Disable a NEO excited state geometry optimization.
RECOMMENDATION:
       Need to use with SET_STATE_DERIV. Consult the keyword NEO_SET_ESTATE if geometry optimization is desired for a vibronic excited state with dominant electronic character.

NEO_VPP

NEO_VPP
       Remove J-K terms from the nuclear Fock matrix and the corresponding kernel terms for NEO excited state methods for the case of one quantum proton.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 Enable this option. 0 Disable this option.
RECOMMENDATION:
       Use this only in the case of one quantum hydrogen.

NEO_ZVEC_CG_CONV

NEO_ZVEC_CG_CONV
       The convergence threshold (10-NEO_ZVEC_CG_CONV) for the iterative gradient solver for NEO Z-vector equations.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       n Use n>0 iterations.
RECOMMENDATION:
       None.

NEO_ZVEC_CG_MAXITER

NEO_ZVEC_CG_MAXITER
       Controls the maximum number of iterative gradient solver iterations permitted.
TYPE:
       INTEGER
DEFAULT:
       300
OPTIONS:
       n Use n>0 iterations.
RECOMMENDATION:
       None.

NEO_ZVEC_LINEAR

NEO_ZVEC_LINEAR
       Use linear solver for Z-vector equations for NEO excited state gradient.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 Use linear solver 0 Use iterative conjugate gradient solver
RECOMMENDATION:
       Use the default iterative conjugate gradient solver because it is more memory efficient.

NEO

NEO
       Enable a NEO-SCF calculation.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Enable a NEO-SCF calculation. FALSE Disable a NEO-SCF calculation.
RECOMMENDATION:
       Set to TRUE if desired.

POD_MULTI_PAIRS

POD_MULTI_PAIRS
       Calculate the couplings between multiple pairs of donor and acceptor orbitals in POD
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate the couplings between multiple pairs of orbitals FALSE Only calculate the D(HOMO)–A(HOMO) coupling (for HT) or D(LUMO)–A(LUMO) coupling (for ET)
RECOMMENDATION:
       None

POD_WINDOW

POD_WINDOW
       Specify the number of donor and acceptor orbitals when couplings between multiple pairs are requested
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       n Including n frontier occupied orbitals (from HOMO-n+1 to HOMO) and n frontier virtual orbitals (from LUMO to LUMO+n-1) for both donor and acceptor
RECOMMENDATION:
       None

RR_NO_NORMALISE

RR_NO_NORMALISE
       Controls whether frequency job calculates resonance Raman intensities
TYPE:
       LOGICAL
DEFAULT:
       False
OPTIONS:
       False Normalize RR intensities True Do not normalize RR intensities
RECOMMENDATION:
       False

SCFMI_MOM

SCFMI_MOM
       Perform an SCFMI calculation with non-aufbau electronic configurations using MOM
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Standard SCFMI calculation TRUE SCFMI calculation with MOM
RECOMMENDATION:
       None

SCF_ALGORITHM

SCF_ALGORITHM
       Algorithm used for converging the SCF.
TYPE:
       STRING
DEFAULT:
       DIIS Pulay DIIS.
OPTIONS:
       DIIS Pulay DIIS. DM Direct minimizer. DIIS_DM Uses DIIS initially, switching to direct minimizer for later iterations (See THRESH_DIIS_SWITCH, MAX_DIIS_CYCLES). DIIS_GDM Use DIIS and then later switch to geometric direct minimization (See THRESH_DIIS_SWITCH, MAX_DIIS_CYCLES). GDM Geometric Direct Minimization. RCA Relaxed constraint algorithm RCA_DIIS Use RCA initially, switching to DIIS for later iterations (see THRESH_RCA_SWITCH and MAX_RCA_CYCLES described later in this chapter) ROOTHAAN Roothaan repeated diagonalization.
RECOMMENDATION:
       In the NEO methods, the GDM procedure is recommended.

SCF_CONVERGENCE

SCF_CONVERGENCE
       NEO-SCF is considered converged when the electronic wave function error is less that 10-SCF_CONVERGENCE. Adjust the value of THRESH at the same time. (Starting with Q-Chem 3.0, the DIIS error is measured by the maximum error rather than the RMS error as in earlier versions.)
TYPE:
       INTEGER
DEFAULT:
       5 For single point energy calculations. 8 For geometry optimizations.
OPTIONS:
       User-defined
RECOMMENDATION:
       None.

SET_CISGUES

SET_CISGUES
       Controls how to generate the initial guess excitation vectors in CIS/TDA/RPA calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Generate N (no. of roots requested) occupiedvirtual single orbital transitions according to their orbital energy difference order (from low to high). This is the common scenario. 1 Generate N-1 occupiedvirtual single orbital transitions according to their orbital energy difference order (from low to high), and generate another guess excitation vector consist of all the remaining single orbital transitions in the occupiedvirtual transition space with equal weights. 2 Generate N occupied/virtual single orbital transitions according to their orbital energy difference order (from low to high), and generate one more guess excitation vector consist of all the remaining single orbital transitions in the occupiedvirtual transition space with equal weights.
RECOMMENDATION:
       The default setting should work for most of the cases. However, when the no. of roots is small, in some CIS/TDA/RPA calculations low energy excited states could be missing. The options SET_CISGUES = 1 or 2 may remedy this root missing issue by sampling more vectors in the transition space. Setting SET_CISGUES = 1 or 2 may take more cycles to converge in the Davidson iteration, but the results are expected to be more reliable. Currently SET_CISGUES = 1 or 2 are not supported in SF-XCIS calculations. Setting TRNSS = TRUE also disables the setting of SET_CISGUES.

SET_ROOTS

SET_ROOTS
       Sets the number of NEO excited state roots to find by Davidson or display the number of roots obtained by direct diagonalization.
TYPE:
       INTEGER
DEFAULT:
       0 Do not look for any excited states.
OPTIONS:
       n n>0 Looks for n NEO excited states.
RECOMMENDATION:
       None

SET_RPA

SET_RPA
       Do a NEO-TDDFT or NEO-TDHF calculation.
TYPE:
       LOGICAL/INTEGER
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do a NEO-TDA or NEO-CIS calculation. TRUE Do a NEO-TDDFT or NEO-TDHF calculation.
RECOMMENDATION:
       Consult the NEO literature to guide your selection.

SET_STATE_DERIV

SET_STATE_DERIV
       This keyword is used to specify for which NEO excited state the gradient or geometry optimization is needed.
TYPE:
       INTEGER
DEFAULT:
       No default.
OPTIONS:
       n n>0 Looks to calculate gradient or conduct geometry optimization for the nth NEO excited state.
RECOMMENDATION:
       Consult the keyword NEO_SET_ESTATE if gradient is desired for a vibronic excited state with dominant electronic character.

SET_SUBSPACE

SET_SUBSPACE
       Specify the number of protonic guess vectors for NEO-TDDFT
TYPE:
       INTEGER
DEFAULT:
       Number of states desired (as set by SET_ROOTS) if the number is smaller than the size of the protonic subspace (number of protonic occupied orbitals × number of protonic virtual orbitals) or the size of the protonic subspace
OPTIONS:
       n Use n>0 vectors.
RECOMMENDATION:
       None.

SPADE_PARTITION

SPADE_PARTITION
       Use the SPADE approach to determine the initial set of embedded (active) orbitals
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use SPADE to partition the occupied space FALSE Use the Pipek-Mezey localization + Mulliken population to assign occupied orbitals
RECOMMENDATION:
       Use SPADE if a significant gap in the spectrum of singular values can be detected.

THRESH_DP_SWITCH

THRESH_DP_SWITCH
       The threshold for turning off damping in SCF iterations is 10-THRESH_DP_SWITCH when SCF_ALGORITHM is set to DP_DIIS or DP_GDM. See also MAX_DP_CYCLES.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       User-defined.
RECOMMENDATION:
       None

THRESH_LS_SWITCH

THRESH_LS_SWITCH
       The threshold for turning off level-shifting in DIIS is 10-THRESH_LS_SWITCH when SCF_ALGORITHM is set to LS_DIIS. See also MAX_LS_CYCLES.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       User-defined.
RECOMMENDATION:
       None

UNRESTRICTED

UNRESTRICTED
       Controls the use of restricted or unrestricted orbitals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Closed-shell systems. TRUE Open-shell systems.
OPTIONS:
       FALSE Constrain the spatial part of the alpha and beta orbitals to be the same. TRUE Do not Constrain the spatial part of the alpha and beta orbitals.
RECOMMENDATION:
       The ROHF method is not available. Note that for unrestricted calculations on systems with an even number of electrons it is usually necessary to break α/β symmetry in the initial guess, by using SCF_GUESS_MIX or providing $occupied information (see Section 4.4 on initial guesses).

VFB_CTA

VFB_CTA
       Use the Variational Forward-Backward (VFB) approach to obtain “one-way” CT PESs.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       FORWARD Allow 12 CT only (1 and 2 are two fragments). BACKWARD Allow 21 CT only.
RECOMMENDATION:
       None

XC_GRID

XC_GRID
       Specifies the type of grid to use for DFT calculations.
TYPE:
       INTEGER
DEFAULT:
       Functional-dependent; see Table 5.3.
OPTIONS:
       0 Use SG-0 for H, C, N, and O; SG-1 for all other atoms. n Use SG-n for all atoms, n=1,2, or 3 XY A string of two six-digit integers X and Y, where X is the number of radial points and Y is the number of angular points where possible numbers of Lebedev angular points, which must be an allowed value from Table 5.2 in Section 5.5. -XY Similar format for Gauss-Legendre grids, with the six-digit integer X corresponding to the number of radial points and the six-digit integer Y providing the number of Gauss-Legendre angular points, Y=2N2.
RECOMMENDATION:
       Use the default unless numerical integration problems arise. Larger grids may be required for optimization and frequency calculations.

FRZN_OPT

FRZN_OPT
       Controls whether the job uses zeroed Hessian technique in the frequency calculations
TYPE:
       LOGICAL
DEFAULT:
       False
OPTIONS:
       False Do not use the zeroed out Hessian True Use the zeroed out Hessian
RECOMMENDATION:
       False

FRZ_ATOMS

FRZ_ATOMS
       Controls the number of frozen atoms
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       User defined
RECOMMENDATION:
       None

HARM_FORCE

HARM_FORCE
       Sets the force constant for harmonic confiner
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       User defined
RECOMMENDATION:
       None

HARM_OPT

HARM_OPT
       Controls whether the job uses confining potentials
TYPE:
       LOGICAL
DEFAULT:
       False
OPTIONS:
       False Do not use the potential True Use the potential
RECOMMENDATION:
       False

HOATOMS

HOATOMS
       Controls the number of confined atom
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       User defined
RECOMMENDATION:
       None

ALMO_EFIELD_PROBE_FRGM

ALMO_EFIELD_PROBE_FRGM
       Specify the index of the probe fragment in ALMO-based ESP and electric field calculations
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n Specify the n-th fragment as the probe
RECOMMENDATION:
       None

ALMO_EFIELD

ALMO_EFIELD
       Calculate the environment ESP/E-field using ALMO-based partitioning
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE In job 1, it saves the electron density for the environment constructed from ALMOs; In job 2, it reads in the electron density (must be together with SCF_GUESS = READ_DEN) FALSE Don’t do ALMO-based ESP/field calculations
RECOMMENDATION:
       Required for both jobs in ALMO-based electric field calculations

CLENSHAW_NGRID

CLENSHAW_NGRID
       Number of grid points for the Curtis-Clenshaw quadrature.
TYPE:
       INTEGER
DEFAULT:
       40
OPTIONS:
      
RECOMMENDATION:
       Use default.

COMPLEX_EXPONENTS

COMPLEX_EXPONENTS
       Enable a non-Hermitian calculation with CBFs.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a non-Hermitian calculation with CBFs
RECOMMENDATION:
       Set to TRUE if a non-Hermitian calculation using CBFs is desired.

COMPLEX_METSCF

COMPLEX_METSCF
       Specify the NH-SCF solver
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 Roothaan iterations 1 DIIS 3 ADIIS 21 Newton-MINRES
RECOMMENDATION:
       Use the default (DIIS).

COMPLEX_N_ELECTRON

COMPLEX_N_ELECTRON
       Add electrons for non-Hermitian calculation.
TYPE:
       INTEGER
DEFAULT:
       0 Perform the non-Hermitian calculation on N-electrons
OPTIONS:
       n Perform the non-Hermitian calculation on an N+n electron system
RECOMMENDATION:
       None

COMPLEX_SCF_GUESS

COMPLEX_SCF_GUESS
       Specify the NH-SCF guess
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use a guess from a static-exchange calculation 1 Read real-basis MO coefficients 2 Read real-basis density matrix 1000 Read guess from a previous calculation
RECOMMENDATION:
       Use a guess from a static exchange calculation. Note that for temporary anions, this requires the specification of COMPLEX_TARGET.

COMPLEX_SCF

COMPLEX_SCF
       Perform a non-Hermitian SCF calculation with CBFs
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform an NH-SCF calculation 1 Perform a restricted NH-SCF calculation 2 Perform an unrestricted NH-SCF calculation 3 Perform a restricted, open-shell NH-SCF calculation
RECOMMENDATION:
       None

COMPLEX_SPIN_STATE

COMPLEX_SPIN_STATE
       Spin state for non-Hermitian calculation
TYPE:
       INTEGER
DEFAULT:
       1 Singlet
OPTIONS:
       2S+1 A state of spin S
RECOMMENDATION:
       None

COMPLEX_STATIC_EXCHANGE

COMPLEX_STATIC_EXCHANGE
       Perform a CBF static-exchange calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a static exchange calculation FALSE Do not perform a static exchange calculation
RECOMMENDATION:
       Set to TRUE if a static-exchange calculation is desired.

COMPLEX_TARGET

COMPLEX_TARGET
       Specify the orbital index to be occupied for a temporary anion
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Orbital index (starting at zero) for the additional electron
RECOMMENDATION:
       n should always be greater than Nocc-1.

EMBEDDING_EARLY_STOP

EMBEDDING_EARLY_STOP
       Terminate the embedding calculation once the system partition is done (skip the embedded SCF)
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Terminate the embedding calculation once the system partition is done (skip the embedded SCF) FALSE Doing a normal embedding calculation
RECOMMENDATION:
       Turn it on for environment ESP/E-field calculations (see Section 10.6)

NOCIS

NOCIS
       Run a NOCIS calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       False Do not run a NOCIS calculation. True Run a NOCIS calculation.
RECOMMENDATION:
       This variable must be set to true to run a NOCIS or a 1C-NOCIS calculation.

NOCI_DETGEN

NOCI_DETGEN
       Control how the multiple determinants for NOCI are created.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use only the initial reference determinants. 1 Generate CIS excitations from each reference determinant. 2 Generate all FCI excitations from each reference determinant. 3 Generate n multiple determinants using SCF metadynamics, where n is specified using SCF_SAVEMINIMA = n. 4 Generate all CAS excitations from each reference determinant, where the active orbitals are specified using the $active_orbitals input section.
RECOMMENDATION:
       By default, these multiple determinants are optimized at the SCF level before running NOCI. This behavior can be turned off using by specifying SKIP_SCFMAN = TRUE.

NOCI_NEIGVAL

NOCI_NEIGVAL
       The number of NOCI eigenvalues to be printed.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n Positive integer
RECOMMENDATION:
       Increase this to print progressively higher NOCI energies.

NOCI_REFGEN

NOCI_REFGEN
       Control how the initial reference determinants are created.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Generate initial reference determinant from a single SCF calculation. 1 Read (multiple) initial reference determinants from a previous calculation.
RECOMMENDATION:
       The specific reference determinants to be read from a previous calculation can be indicated using SCF_READMINIMA.

NUM_REF

NUM_REF
       Set the number of atoms (references) to be included in the excitation calculation
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       n Positive integer
RECOMMENDATION:
       This variable determines the number of references for the calculation. As an example, for the oxygen K-edge in CO2, the number of references would be would be 2 (two oxygen atoms), whereas for carbon it would be 1 (one carbon atom).

ONE_CENTER

ONE_CENTER
       Run a 1C-NOCIS calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       False Run a NOCIS calculation. True Run a 1C-NOCIS calculation.
RECOMMENDATION:
       This variable must be set to true to run a 1C-NOCIS calculation, and NOCIS must be set to true as well.

ORB_OFFSET

ORB_OFFSET
       Determine the starting orbital for a NOCIS/STEX/1C-NOCIS calculation
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       n Non-negative integer
RECOMMENDATION:
       This variable determines the starting orbital for the calculation. As an example, for the oxygen K-edge in CO2, the starting orbital would be 0, whereas for carbon it would be 2.

REL_X2C_FD_DISPLACEMENT

REL_X2C_FD_DISPLACEMENT
       Controls finite difference step for calulating W
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       n Set finite difference step to n×10-6
RECOMMENDATION:
       None

REL_X2C

REL_X2C
       Enables X2C scalar relativistic calculation
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Perform a regular, non-relativistic SCF calculation 1 Perform a scalar relativistic X2C calculation
RECOMMENDATION:
       Set to 1 if a scalar relativistic X2C calculation is desired.

SCF_EESCALE_ARG

SCF_EESCALE_ARG
       Control the phase angle of the complex λ electron-electron scaling.
TYPE:
       INTEGER
DEFAULT:
       00000 meaning 0.0000
OPTIONS:
       abcde corresponding to a.bcde
RECOMMENDATION:
       A complex phase angle of 00500, meaning 0.0500, is usually sufficient to follow a solution safely past the Coulson-Fischer point and onto its complex holomorphic counterpart.

SCF_EESCALE_MAG

SCF_EESCALE_MAG
       Control the magnitude of the λ electron-electron scaling.
TYPE:
       INTEGER
DEFAULT:
       10000 meaning 1.0000
OPTIONS:
       abcde corresponding to a.bcde
RECOMMENDATION:
       For holomorphic Hartree-Fock orbitals, only the magnitude of the input is used, while for real Hartree-Fock orbitals, the input sign indicates the sign of λ.

SCF_HOLOMORPHIC

SCF_HOLOMORPHIC
       Turn on the use of holomorphic Hartree-Fock orbitals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Holomorphic Hartree-Fock is turned off TRUE Holomorphic Hartree-Fock is turned on.
RECOMMENDATION:
       If TRUE, holomorphic Hartree-Fock complex orbital coefficients will always be used. If FALSE, but COMPLEX = TRUE, complex Hermitian orbitals will be used.

STEX

STEX
       Run a STEX calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       False Do not run a STEX calculation. True Run a STEX calculation.
RECOMMENDATION:
       This variable must be set to true to run a STEX calculation. NOCIS cannot be set to true.

USE_LIBNLQ

USE_LIBNLQ
       Turn on the use of LIBNLQ for calculating nonlocal correlation funcitonal.
TYPE:
       LOGICAL
DEFAULT:
       True For VV10. FALSE For all other nonlocal funcitonals.
OPTIONS:
       False True
RECOMMENDATION:
       Use the default

USE_LIBNOCI

USE_LIBNOCI
       Turn on the use of libnoci for running NOCI calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       False Do not use libnoci (uses original Q-Chem implementation). True Use the libnoci implementation.
RECOMMENDATION:
       The $rem variables detailed below are only available in libnoci.

EDA_COVP_THRESH

EDA_COVP_THRESH
       Specifies the significance above which the COVPs will be saved
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       N COVPs that contributes more than 0.001×N kJ/mol in energy decrease will be saved
RECOMMENDATION:
       None

EDA_PCT_A

EDA_PCT_A
       Perform perturbative CT analysis
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform perturbative CT analysis 1 Perform perturbative CT analysis
RECOMMENDATION:
       Set to 1 to perform perturbative CT analysis

EDA_POL_A

EDA_POL_A
       Perform EDA for polarization process
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform EDA for polarization process 1 Perform EDA for polarization process
RECOMMENDATION:
       Set to 1 to perform EDA for polarization process

EDA_SAVE_COVP

EDA_SAVE_COVP
       Save significant COVPs or not
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not save significant COVPs 1 Save significant COVPs
RECOMMENDATION:
       Set to 1 to save COVPs. Note REMs for plotting cube files need also be set

EDA_VCT_A

EDA_VCT_A
       Perform non-perturbative CT analysis
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform non-perturbative CT analysis 1 Perform non-perturbative CT analysis.
RECOMMENDATION:
       Set to 1 to perform non-perturbative CT analysis

GEN_SCFMAN_EDA2

GEN_SCFMAN_EDA2
       Perform ALMO-EDA calculations using the GEN_SCFMAN_EDA2 driver (differing from jobs with EDA2 > 0)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use the new ALMO-EDA framework 1 Use the new ALMO-EDA framework
RECOMMENDATION:
       Set to 1 to perform non-perturbative CT analysis

PLOT_ALMO_FRZ

PLOT_ALMO_FRZ
       Plot ALMOs at the frozen stage of EDA2 calculations
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not plot frozen ALMOs TRUE Plot frozen ALMOs
RECOMMENDATION:
       None

PLOT_ALMO_POL

PLOT_ALMO_POL
       Plot ALMOs after the polarization calculation
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not plot polarized ALMOs TRUE Plot polarized ALMOs
RECOMMENDATION:
       None

FDIFF_STEPSIZE

FDIFF_STEPSIZE
       Displacement used for calculating derivatives by finite difference.
TYPE:
       INTEGER
DEFAULT:
       1 Corresponding to 1.88973×10-5 a.u.
OPTIONS:
       n Use a step size of n times the default value.
RECOMMENDATION:
       Use the default unless problems arise.

RESPONSE_POLAR

RESPONSE_POLAR
       Control the use of analytic or numerical polarizabilities.
TYPE:
       INTEGER
DEFAULT:
       0 or -1 = 0 for HF or DFT, -1 for all other methods
OPTIONS:
       0 Perform an analytic polarizability calculation. -1 Perform a numeric polarizability calculation even when analytic 2nd derivatives are available.
RECOMMENDATION:
       None

ADC_CAP

ADC_CAP
       Controls the type of CAP/ADC calculation to be performed.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform a CAP/ADC calculation.
OPTIONS:
       1 Perform a subspace-projected CAP/ADC calculation.
RECOMMENDATION:
       Set to 1 for the computation of CAP/ADC subspace projections.

ADC_CVS

ADC_CVS
       Activates the use of the CVS approximation for the calculation of CVS-ADC core-excited states.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Activates the CVS approximation. FALSE Do not compute core-excited states using the CVS approximation.
RECOMMENDATION:
       Set to TRUE, if to obtain core-excited states for the simulation of X-ray absorption spectra. In the case of TRUE, the $rem variable CC_REST_OCC has to be defined as well.

ADC_C_C

ADC_C_C
       Set the spin-opposite scaling parameter cc for the ADC(2) calculation. The parameter value is obtained by multiplying the given integer by 10-3.
TYPE:
       INTEGER
DEFAULT:
       1170 Optimized value cc=1.17 for ADC(2)-s or 1000 cc=1.0 for ADC(2)-x
OPTIONS:
       n Corresponding to n10-3
RECOMMENDATION:
       Use the default.

ADC_C_T

ADC_C_T
       Set the spin-opposite scaling parameter cT for an SOS-ADC(2) calculation. The parameter value is obtained by multiplying the given integer by 10-3.
TYPE:
       INTEGER
DEFAULT:
       1300 Optimized value cT=1.3.
OPTIONS:
       n Corresponding to n10-3
RECOMMENDATION:
       Use the default.

ADC_C_X

ADC_C_X
       Set the spin-opposite scaling parameter cx for the ADC(2)-x calculation. The parameter value is obtained by multiplying the given integer by 10-3.
TYPE:
       INTEGER
DEFAULT:
       1300 Optimized value cx=0.9 for ADC(2)-x.
OPTIONS:
       n Corresponding to n10-3
RECOMMENDATION:
       Use the default.

ADC_DAVIDSON_CONV

ADC_DAVIDSON_CONV
       Controls the convergence criterion of the Davidson procedure.
TYPE:
       INTEGER
DEFAULT:
       6 Corresponding to 10-6
OPTIONS:
       n12 Corresponding to 10-n.
RECOMMENDATION:
       Use the default unless higher accuracy is required or convergence problems are encountered.

ADC_DAVIDSON_MAXITER

ADC_DAVIDSON_MAXITER
       Controls the maximum number of iterations of the Davidson procedure.
TYPE:
       INTEGER
DEFAULT:
       60
OPTIONS:
       n Number of iterations
RECOMMENDATION:
       Use the default unless convergence problems are encountered.

ADC_DAVIDSON_MAXSUBSPACE

ADC_DAVIDSON_MAXSUBSPACE
       Controls the maximum subspace size for the Davidson procedure.
TYPE:
       INTEGER
DEFAULT:
       5× the number of excited states to be calculated.
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
       Should be at least 2–4× the number of excited states to calculate. The larger the value the more disk space is required.

ADC_DAVIDSON_THRESH

ADC_DAVIDSON_THRESH
       Controls the threshold for the norm of expansion vectors to be added during the Davidson procedure.
TYPE:
       INTEGER
DEFAULT:
       Twice the value of ADC_DAVIDSON_CONV, but at maximum 10-14.
OPTIONS:
       n14 Corresponding to 10-n
RECOMMENDATION:
       Use the default unless convergence problems are encountered. The threshold value 10-n should always be smaller than the convergence criterion ADC_DAVIDSON_CONV.

ADC_DENSITY_MAXITER

ADC_DENSITY_MAXITER
       When setting ADC_DENSITY_ORDER = 4, this keyword controls the maximum number of DIIS iterations carried out in the Σ(4+) procedure.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
       Use the default value.

ADC_DENSITY_ORDER

ADC_DENSITY_ORDER
       Controls the order of the ground state density used for the computation of third-order ADC matrix elements (non-CVS methods only).
TYPE:
       INTEGER
DEFAULT:
       2 Use strict third-order ADC(3) schemes.
OPTIONS:
       3 Use a third-order ground state density computed from the IP-ADC(3) effective transition moments and the corresponding fourth order static self-energy according to the Σ(4) scheme 4 Use an improved third-order ground state density and the corresponding improved fourth-order static self-energy computed according to the self-consistent Σ(4+) procedure
RECOMMENDATION:
       In case of IP-ADC(3) calculations, employing the Σ(4+) scheme provides more accurate ionization potentials and ionized state dipole moments.

ADC_DIIS_ECONV

ADC_DIIS_ECONV
       Controls the convergence criterion for the excited state energy during DIIS.
TYPE:
       INTEGER
DEFAULT:
       6 Corresponding to 10-6
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       None

ADC_DIIS_MAXITER

ADC_DIIS_MAXITER
       Controls the maximum number of DIIS iterations.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
       Increase in case of slow convergence.

ADC_DIIS_RCONV

ADC_DIIS_RCONV
       Convergence criterion for the residual vector norm of the excited state during DIIS.
TYPE:
       INTEGER
DEFAULT:
       6 Corresponding to 10-6
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       None

ADC_DIIS_SIZE

ADC_DIIS_SIZE
       Controls the size of the DIIS subspace.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       None

ADC_DIIS_START

ADC_DIIS_START
       Controls the iteration step at which DIIS is turned on.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
       Set to a large number to switch off DIIS steps.

ADC_DIRECT

ADC_DIRECT
       For third-order ADC methods, this keyword controls if some large intermediate tensor contractions should be carried out in advance and the result saved in memory for later use or if these quantities should be evaluated directly whenever they are encountered.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Directly evaluate some N6-scaling tensor contractions. This will reduce the memory requirement by 10 %. FALSE Precompute all possible N6-scaling intermediates. This will speed up ADC(3) calculations considerably (by a factor of 3 in case of ADC(3) for N-electron excitations and somewhat less for IP- and EA-ADC(3)).
RECOMMENDATION:
       Use the default value unless memory is the bottleneck.

ADC_DO_DIIS

ADC_DO_DIIS
       Activates the use of the DIIS algorithm for the calculation of ADC(2) excited states.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use DIIS algorithm. FALSE Do diagonalization using Davidson algorithm.
RECOMMENDATION:
       None.

ADC_DO_DYSON

ADC_DO_DYSON
       Controls if Dyson orbitals are output in case of IP- and EA-ADC calculations. This keyword only takes effect when used together with STATE_ANALYSIS = TRUE. See Section. 10.2.9 for further details.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Output Dyson orbitals as cube files. FALSE Do not output Dyson orbitals.
RECOMMENDATION:
       Set to TRUE if visualization of ionization/electron-attachment processes is desired.

ADC_NGUESS_DOUBLES

ADC_NGUESS_DOUBLES
       Controls the number of excited state guess vectors which are double excitations, two-hole-one-particle ionizations and one-hole-two-particle electron-attachments in case of ADC, IP-ADC and EA-ADC, respectively.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
      

ADC_NGUESS_SINGLES

ADC_NGUESS_SINGLES
       Controls the number of excited state guess vectors which are single excitations, one-hole ionizations and one-particle electron-attachments in case of ADC, IP-ADC and EA-ADC, respectively. If the number of requested excited states exceeds the total number of guess vectors (singles and doubles), this parameter is automatically adjusted, so that the number of guess vectors matches the number of requested excited states.
TYPE:
       INTEGER
DEFAULT:
       Equals to the number of excited states requested.
OPTIONS:
       n User-defined integer.
RECOMMENDATION:
       Increase if there are convergence problems.

ADC_PRINT

ADC_PRINT
       Controls the amount of printing during an ADC calculation.
TYPE:
       INTEGER
DEFAULT:
       1 Basic status information and results are printed.
OPTIONS:
       0 Quiet: almost only results are printed. 1 Normal: basic status information and results are printed. 2 Debug: more status information, extended information on timings.
RECOMMENDATION:
       Use the default.

ADC_PROP_ES2ES

ADC_PROP_ES2ES
       Controls the calculation of transition properties between excited, ionized or electron-attached states (currently only transition dipole moments and oscillator strengths). For ADC for N-electron excitations, this keyword also controls the computation of two-photon absorption cross-sections of excited states using the sum-over-states expression.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate state-to-state transition properties. FALSE Do not compute transition properties between excited, ionized or electron-attached states.
RECOMMENDATION:
       Set to TRUE, if state-to-state properties (ADC, IP-ADC, EA-ADC) or sum-over-states two-photon absorption cross-sections (only ADC) are required.

ADC_PROP_ES

ADC_PROP_ES
       Controls the calculation of excited, ionized or electron-attached state properties (currently only dipole moments and r^2 expectation values).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate excited, ionized or electron-attached state properties. FALSE Do not compute state properties.
RECOMMENDATION:
       Set to TRUE, if properties are required.

ADC_PROP_TPA

ADC_PROP_TPA
       Controls the calculation of two-photon absorption cross-sections of excited states using matrix inversion techniques.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate two-photon absorption cross-sections. FALSE Do not compute two-photon absorption cross-sections.
RECOMMENDATION:
       Set to TRUE, if to obtain two-photon absorption cross-sections.

ADC_STRICT_ISR

ADC_STRICT_ISR
       Controls how second-order ground state contributions are treated in the calculation of second- and third-order IP- and EA-ADC state properties using the second-order ISR formalism.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Scale the second-order part of the ground state contribution to one-electron properties of ionized/electron-attached states by the one-hole/one-particle character of the respective states as implied by the strict ISR derivation. FALSE Use the full second-order ground state contribution for each ionized/electron-attached state property.
RECOMMENDATION:
       Use the default value. Both options are, however, valid second-order treatments of ionized/electron-attached state properties and should yield very similar results for states with predominant one-hole/one-particle chaaracter.

ADD_CHARGED_CAGE

ADD_CHARGED_CAGE
       Add a point charge cage of a given radius and total charge.
TYPE:
       INTEGER
DEFAULT:
       0 No cage.
OPTIONS:
       0 No cage. 1 Dodecahedral cage. 2 Spherical cage.
RECOMMENDATION:
       Spherical cage is expected to yield more accurate results, especially for small radii.

ADIIS_INNER_CONV

ADIIS_INNER_CONV
       Convergence criterion for the ADIIS inner loops (L-BFGS optimization of Eq. 4.43)
TYPE:
       INTEGER
DEFAULT:
       12
OPTIONS:
       n Using 10-n as the convergence criterion for the ADIIS inner loops
RECOMMENDATION:
       Use the default

AFSSH

AFSSH
       Adds decoherence approximation to surface hopping calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Traditional surface hopping, no decoherence. 1 Use augmented fewest-switches surface hopping (AFSSH).
RECOMMENDATION:
       AFSSH will increase the cost of the calculation, but may improve accuracy for some systems. See Refs.   1158 Subotnik J. E., Shenvi N.
J. Chem. Phys.
(2011), 134, pp. 024105.
Link
, 1161 Subotnik J. E.
J. Phys. Chem. A
(2011), 114, pp. 12083.
Link
, 657 Landry B. R., Subotnik J. E.
J. Chem. Phys.
(2012), 137, pp. 22A513.
Link
for more detail.

AIFDEM_CTSTATES

AIFDEM_CTSTATES
       Include charge-transfer-like cation/anion pair states in the AIFDEM basis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Include CT states. FALSE Do not include CT states.
RECOMMENDATION:
       Use if CT states are desired in the basis.

AIFDEM_EMBED_RANGE

AIFDEM_EMBED_RANGE
       Specifies the size of the QM region for charge embedding
TYPE:
       INTEGER
DEFAULT:
       FULL_QM
OPTIONS:
       FULL_QM No charge embedding. 0 Treat only excited fragments with QM. n Range (in Å) from excited fragments within which to treat other fragments with QM.
RECOMMENDATION:
       The minimal threshold of zero typically maintains accuracy while significantly reducing computational time.

AIFDEM_FRGM_READ

AIFDEM_FRGM_READ
       Skips fragment SCF calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Skips fragment SCF calculations, only computation of matrix elements. FALSE Regular AIFDEM calculation as specified by other $rem variables.
RECOMMENDATION:
       Requires a prior calculation that computes fragment SCF data.

AIFDEM_FRGM_WRITE

AIFDEM_FRGM_WRITE
       Fragment SCF calculations only.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Only fragment SCF calculations are carried out, no computation of matrix elements. FALSE Regular AIFDEM calculation as specified by other $rem variables.
RECOMMENDATION:
       None

AIFDEM_NTOTHRESH

AIFDEM_NTOTHRESH
       Controls how many NTOs that are retained in the exciton-site basis states.
TYPE:
       INTEGER
DEFAULT:
       99
OPTIONS:
       n Retain enough NTOs to recover n% of the norm of the original CIS or TDDFT vectors in Eq. (12.68).
RECOMMENDATION:
       A threshold of 85% gives a good trade-off of computational time and accuracy for organic molecules.

AIFDEM_SEGEND

AIFDEM_SEGEND
       Indicates the index of the last matrix element to be computed.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n Last matrix element of thhe chunk to be computed.
RECOMMENDATION:
       Needs to be used with AIFDEM_SEGSTART

AIFDEM_SEGSTART

AIFDEM_SEGSTART
       Indicates the index of the first matrix element to be computed.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n First matrix element of the chunk to be computed.
RECOMMENDATION:
       Needs to be used with AIFDEM_SEGEND

AIFDEM_SINGFIS

AIFDEM_SINGFIS
       Include multi-exciton states in the AIFDEM basis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Include multi-exciton states. FALSE Do not include multi-exciton states.
RECOMMENDATION:
       Use if multi-exciton states are desired in the basis. This option requires the use of AIFDEM_SEGSTART and AIFDEM_SEGEND in the $rem section.

AIFDEM

AIFDEM
       Perform an AIFDEM calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform an AIFDEM calculation. TRUE Perform an AIFDEM calculation.
RECOMMENDATION:
       False

AIMD_FICT_MASS

AIMD_FICT_MASS
       Specifies the value of the fictitious electronic mass μ, in atomic units, where μ has dimensions of (energy)×(time)2.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       User-specified
RECOMMENDATION:
       Values in the range of 50–200 a.u. have been employed in test calculations; consult Ref. 481 Herbert J. M., Head-Gordon M.
J. Chem. Phys.
(2004), 121, pp. 11542.
Link
for examples and discussion.

AIMD_INIT_VELOC_NANO_RANDOM

AIMD_INIT_VELOC_NANO_RANDOM
       Uses a more precise random seed for generating random initial velocities.
TYPE:
       LOGICAL
DEFAULT:
       TRUE Use a more precise random seed.
OPTIONS:
       FALSE Use a less precise random seed.
RECOMMENDATION:
       Leave this set to TRUE unless necessary. This option determines the source of the random seed used for sampling random initial velocities when AIMD_INIT_VELOC requires such. Setting the option to FALSE will have the seed based on the system time in seconds, meaning that two otherwise identical simulations starting in the same second will produce identical initial velocities. With the option set to TRUE, such collisions are virtually impossible. The option is kept for legacy purposes. There should rarely ever be a need to set it to FALSE.

AIMD_INIT_VELOC

AIMD_INIT_VELOC
       Specifies the method for selecting initial nuclear velocities.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       THERMAL Random sampling of nuclear velocities from a Maxwell-Boltzmann distribution. The user must specify the temperature in Kelvin via the $rem variable AIMD_TEMP. ZPE Choose velocities in order to put zero-point vibrational energy into each normal mode, with random signs. This option requires that a frequency job to be run beforehand. QUASICLASSICAL Puts vibrational energy into each normal mode. In contrast to the ZPE option, here the vibrational energies are sampled from a Boltzmann distribution at the desired simulation temperature. This also triggers several other options, as described below. OLD Use the same initial velocities as the immediately preceding AIMD job. RESTART Use the final velocities from a previous AIMD job, reading them from disk.
RECOMMENDATION:
       This variable need only be specified in the event that velocities are not specified explicitly in a $velocity section.

AIMD_LANGEVIN_TIMESCALE

AIMD_LANGEVIN_TIMESCALE
       Sets the timescale (strength) of the Langevin thermostat
TYPE:
       INTEGER
DEFAULT:
       none
OPTIONS:
       n Thermostat timescale,asn n fs
RECOMMENDATION:
       Smaller values (roughly 100) equate to tighter thermostats but may inhibit rapid sampling. Larger values (1000) allow for more rapid sampling but may take longer to reach thermal equilibrium.

AIMD_METHOD

AIMD_METHOD
       Selects an ab initio molecular dynamics algorithm.
TYPE:
       STRING
DEFAULT:
       BOMD
OPTIONS:
       BOMD Born-Oppenheimer molecular dynamics. CURVY Curvy-steps Extended Lagrangian molecular dynamics.
RECOMMENDATION:
       BOMD yields exact classical molecular dynamics, provided that the energy is tolerably conserved. ELMD is an approximation to exact classical dynamics whose validity should be tested for the properties of interest.

AIMD_MOMENTS

AIMD_MOMENTS
       Requests that multipole moments be output at each time step.
TYPE:
       INTEGER
DEFAULT:
       0 Do not output multipole moments.
OPTIONS:
       n Output the first n multipole moments.
RECOMMENDATION:
       None

AIMD_NUCL_DACF_POINTS

AIMD_NUCL_DACF_POINTS
       Number of time points to use in the dipole auto-correlation function for an AIMD trajectory
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not compute dipole auto-correlation function. 1nAIMD_STEPS Compute dipole auto-correlation function for last n timesteps of the trajectory.
RECOMMENDATION:
       If the DACF is desired, set equal to AIMD_STEPS.

AIMD_NUCL_SAMPLE_RATE

AIMD_NUCL_SAMPLE_RATE
       The rate at which sampling is performed for the velocity and/or dipole auto-correlation function(s). Specified as a multiple of steps; i.e., sampling every step is 1.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       1nAIMD_STEPS Update the velocity/dipole auto-correlation function every n steps.
RECOMMENDATION:
       Since the velocity and dipole moment are routinely calculated for ab initio methods, this variable should almost always be set to 1 when the VACF/DACF are desired.

AIMD_NUCL_VACF_POINTS

AIMD_NUCL_VACF_POINTS
       Number of time points to use in the velocity auto-correlation function for an AIMD trajectory
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not compute velocity auto-correlation function. 1nAIMD_STEPS Compute velocity auto-correlation function for last n time steps of the trajectory.
RECOMMENDATION:
       If the VACF is desired, set equal to AIMD_STEPS.

AIMD_QCT_INITPOS

AIMD_QCT_INITPOS
       Chooses the initial geometry in a QCT-MD simulation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use the equilibrium geometry. n Picks a random geometry according to the harmonic vibrational wave function. -n Generates n random geometries sampled from the harmonic vibrational wave function.
RECOMMENDATION:
       None.

AIMD_QCT_WHICH_TRAJECTORY

AIMD_QCT_WHICH_TRAJECTORY
       Picks a set of vibrational quantum numbers from a random distribution.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n Picks the nth set of random initial velocities. -n Uses an average over n random initial velocities.
RECOMMENDATION:
       Pick a positive number if you want the initial velocities to correspond to a particular set of vibrational occupation numbers and choose a different number for each of your trajectories. If initial velocities are desired that corresponds to an average over n trajectories, pick a negative number.

AIMD_SHORT_TIME_STEP

AIMD_SHORT_TIME_STEP
       Specifies a shorter electronic time step for FSSH calculations.
TYPE:
       INTEGER
DEFAULT:
       TIME_STEP
OPTIONS:
       n Specify an electronic time step duration of n/AIMD_TIME_STEP_CONVERSION a.u. If n is less than the nuclear time step variable TIME_STEP, the electronic wave function will be integrated multiple times per nuclear time step, using a linear interpolation of nuclear quantities such as the energy gradient and derivative coupling. Note that n must divide TIME_STEP evenly.
RECOMMENDATION:
       Make AIMD_SHORT_TIME_STEP as large as possible while keeping the trace of the density matrix close to unity during long simulations. Note that while specifying an appropriate duration for the electronic time step is essential for maintaining accurate wave function time evolution, the electronic-only time steps employ linear interpolation to estimate important quantities. Consequently, a short electronic time step is not a substitute for a reasonable nuclear time step.

AIMD_STEPS

AIMD_STEPS
       Specifies the requested number of molecular dynamics steps.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       User-specified.
RECOMMENDATION:
       None.

AIMD_TEMP

AIMD_TEMP
       Specifies a temperature (in Kelvin) for Maxwell-Boltzmann velocity sampling.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       User-specified number of Kelvin.
RECOMMENDATION:
       This variable is only useful in conjunction with AIMD_INIT_VELOC = THERMAL. Note that the simulations are run at constant energy, rather than constant temperature, so the mean nuclear kinetic energy will fluctuate in the course of the simulation.

AIMD_THERMOSTAT

AIMD_THERMOSTAT
       Applies thermostatting to AIMD trajectories.
TYPE:
       INTEGER
DEFAULT:
       none
OPTIONS:
       LANGEVIN Stochastic, white-noise Langevin thermostat NOSE_HOOVER Time-reversible, Nosé-Hoovery chain thermostat
RECOMMENDATION:
       Use either thermostat for sampling the canonical (NVT) ensemble.

AIMD_TIME_STEP_CONVERSION

AIMD_TIME_STEP_CONVERSION
       Modifies the molecular dynamics time step to increase granularity.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n The molecular dynamics time step is TIME_STEP/n a.u.
RECOMMENDATION:
       None

AIRBED_ALPHA

AIRBED_ALPHA
       Sets the value of α.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Corresponding to α = n/1000
RECOMMENDATION:
       0 or -1200 for hBN surface

AIRBED

AIRBED
       Perform an AIRBED calculation.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Perform an AIRBED calculation. False Don’t perform an AIRBED calculation.
RECOMMENDATION:
       Set the $rem variable DFT_D to EMPIRICAL_GRIMME.

ALMOCIS_FRAGOV

ALMOCIS_FRAGOV
       Doing ALMO-CIS/TDA calculations with transitions from occupied orbitals on the 1st fragment and virtuals in the full system
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Doing standard ALMO-CIS/TDA calculations (if LOCAL_CIS >0) 1 Reading user-specified active fragment O-V pairs from the $frag_ov_pairs section 2 Excitations on the first fragment only 3 Excitations from the occupied orbitals on the first fragment to all virtuals in the system
RECOMMENDATION:
       None

ANHAR_SEL

ANHAR_SEL
       Select a subset of normal modes for subsequent anharmonic frequency analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Use all normal modes
OPTIONS:
       TRUE Select subset of normal modes
RECOMMENDATION:
       None

ANHAR

ANHAR
       Performing various nuclear vibrational theory (TOSH, VPT2, VCI) calculations to obtain vibrational anharmonic frequencies.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Carry out the anharmonic frequency calculation. FALSE Do harmonic frequency calculation.
RECOMMENDATION:
       Since this calculation involves the third and fourth derivatives at the minimum of the potential energy surface, it is recommended that the GEOM_OPT_TOL_DISPLACEMENT, GEOM_OPT_TOL_GRADIENT and GEOM_OPT_TOL_ENERGY tolerances are set tighter. Note that VPT2 calculations may fail if the system involves accidental degenerate resonances. See the VCI $rem variable for more details about increasing the accuracy of anharmonic calculations.

ANTIBOND

ANTIBOND
       Triggers Antibond subroutine to generate antibonding orbitals after a converged SCF
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Does not localize the virtual space. 1 Localizes the virtual space, one antibonding for every bond. 2,3 Fill the virtual space with antibonding orbitals-like guesses. 4 Does Frozen Natural Orbitals and leaves them on scratch for future jobs or visualization.
RECOMMENDATION:
       None

ARI_R0

ARI_R0
       Determines the value of the inner fitting radius (in Ångstroms)
TYPE:
       INTEGER
DEFAULT:
       4 A value of 4 Å will be added to the atomic van der Waals radius.
OPTIONS:
       n User defined radius.
RECOMMENDATION:
       For some systems the default value may be too small and the calculation will become unstable.

ARI_R1

ARI_R1
       Determines the value of the outer fitting radius (in Ångstroms)
TYPE:
       INTEGER
DEFAULT:
       5 A value of 5 Å will be added to the atomic van der Waals radius.
OPTIONS:
       n User defined radius.
RECOMMENDATION:
       For some systems the default value may be too small and the calculation will become unstable. This value also determines, in part, the smoothness of the potential energy surface.

ARI

ARI
       Toggles the use of the atomic resolution-of-the-identity (ARI) approximation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE ARI will not be used by default for an RI-JK calculation.
OPTIONS:
       TRUE Turn on ARI.
RECOMMENDATION:
       For large (especially 1D and 2D) molecules the approximation may yield significant improvements in Fock evaluation time.

ASCI_CDETS

ASCI_CDETS
       Specifies the number of determinants to search over during ASCI wavefunction growth steps.
TYPE:
       INTEGER
DEFAULT:
       -5
OPTIONS:
       N>0 search from the top N determinants N<0 search from the top determinants whose cumulative weight in the wavefunction corresponds to 1-2N
RECOMMENDATION:
       Using a dynamically determined value (N<0) gives better results.

ASCI_DAVIDSON_GUESS

ASCI_DAVIDSON_GUESS
       Specifies the truncated CI guess used for ASCI’s Davidson solver.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       N Order of the truncated CI to solve explicitly ASCI Davidson guess.
RECOMMENDATION:
       Accurate excited states and rapid convergence of the ground state benefit from a good zero-order guess for the low energy spectrum. The default is often sufficient.

ASCI_DIAG

ASCI_DIAG
       Specifies the diagonalization procedure.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       1 Davidson solver 2 Eigen sparse matrix solver
RECOMMENDATION:
       Use 2 for best trade-off of speed and memory usage. If memory usage becomes to great, switch to 1.

ASCI_NDETS

ASCI_NDETS
       Specifies the number of determinants to include in the ASCI wavefunction.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       N for a wavefunction with N determinants
RECOMMENDATION:
       Typical ASCI expansions range from 50,000 to 2,000,000 determinants depending on active space size, complexity of problem, and desired accuracy

ASCI_RESTART

ASCI_RESTART
       Specifies whether to initialize the ASCI wavefunction with the wf_data file.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE read CI coefficients from the wf_data file FALSE do not read the CI coefficients from disk
RECOMMENDATION:
      

ASCI_SKIP_PT2

ASCI_SKIP_PT2
       Specifies whether ASCI PT2 correction should be calculated.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE compute ASCI PT2 contribution TRUE do not compute ASCI PT2 contribution
RECOMMENDATION:
       The PT2 correction is essential to obtaining converged ASCI energies.

ASCI_SPIN_PURIFY

ASCI_SPIN_PURIFY
       Indicates whether or not the ASCI wavefunction should be augmented with missing determinants to ensure a spin-pure state.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE augment the wavefunction with determinants to ensure a spin eigenstate FALSE do not augment the wavefunction
RECOMMENDATION:
      

ASCI_USE_NAT_ORBS

ASCI_USE_NAT_ORBS
       Specifies whether rotation to a natural orbital basis should be carried out between growth steps.
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       TRUE rotate to a natural orbital basis between growth wavefunction growth steps FALSE do not rotate to a natural orbital basis
RECOMMENDATION:
       Natural orbital rotations significantly improve the compactness and therefore accuracy of the ASCI wavefunction.

AUX_BASIS_CORR

AUX_BASIS_CORR
       Sets the auxiliary basis set for RI-MP2 to be used or invokes RI-MP2 in case of double-hybrid DFT or MP2
TYPE:
       STRING
DEFAULT:
       No default auxiliary basis set
OPTIONS:
       General, Gen User-defined. As for BASIS Symbol Use standard auxiliary basis sets as in the table below Mixed Use a combination of different basis sets
RECOMMENDATION:
       Consult literature and Basis Set Exchange to aid your selection.

AUX_BASIS_J

AUX_BASIS_J
       Sets the auxiliary basis set for RI-J to be used or invokes RI-J
TYPE:
       STRING
DEFAULT:
       No default auxiliary basis set
OPTIONS:
       General, Gen User-defined. As for BASIS Symbol Use standard auxiliary basis sets as in the table below Mixed Use a combination of different basis sets
RECOMMENDATION:
       Consult literature and Basis Set Exchange to aid your selection.

AUX_BASIS_K

AUX_BASIS_K
       Sets the auxiliary basis set for RI-K or occ-RI-K to be used or invokes occ-RI-K
TYPE:
       STRING
DEFAULT:
       No default auxiliary basis set
OPTIONS:
       General, Gen User-defined. As for BASIS Symbol Use standard auxiliary basis sets as in the table below Mixed Use a combination of different basis sets
RECOMMENDATION:
       Consult literature and Basis Set Exchange to aid your selection.

AUX_BASIS

AUX_BASIS
       Sets the auxiliary basis set to be used
TYPE:
       STRING
DEFAULT:
       No default auxiliary basis set
OPTIONS:
       General, Gen User-defined. As for BASIS Symbol Use standard auxiliary basis sets as in the table below Mixed Use a combination of different basis sets
RECOMMENDATION:
       Consult literature and Basis Set Exchange to aid your selection.

BASIS2

BASIS2
       Defines the (small) second basis set.
TYPE:
       STRING
DEFAULT:
       No default for the second basis set.
OPTIONS:
       Symbol Use standard basis sets as for BASIS. BASIS2_GEN General BASIS2 BASIS2_MIXED Mixed BASIS2
RECOMMENDATION:
       BASIS2 should be smaller than BASIS. There is little advantage to using a basis larger than a minimal basis when BASIS2 is used for initial guess purposes. Larger, standardized BASIS2 options are available for dual-basis calculations as discussed in Section 4.7 and summarized in Table 4.2.

BASISPROJTYPE

BASISPROJTYPE
       Determines which method to use when projecting the density matrix of BASIS2
TYPE:
       STRING
DEFAULT:
       FOPPROJECTION (when DUAL_BASIS_ENERGY=false) OVPROJECTION (when DUAL_BASIS_ENERGY=true)
OPTIONS:
       FOPPROJECTION Construct the Fock matrix in the second basis OVPROJECTION Projects MOs from BASIS2 to BASIS.
RECOMMENDATION:
       None

BASIS_LIN_DEP_THRESH

BASIS_LIN_DEP_THRESH
       Sets the threshold for determining linear dependence in the basis set
TYPE:
       INTEGER
DEFAULT:
       6 Corresponding to a threshold of 10-6
OPTIONS:
       n Sets the threshold to 10-n
RECOMMENDATION:
       Set to 5 or smaller if you have a poorly behaved SCF and you suspect linear dependence in you basis set. Lower values (larger thresholds) may affect the accuracy of the calculation.

BASIS

BASIS
       Sets the basis set to be used
TYPE:
       STRING
DEFAULT:
       No default basis set
OPTIONS:
       General, Gen User-defined. See section below Symbol Use standard basis sets as in the table below Mixed Use a combination of different basis sets
RECOMMENDATION:
       Consult literature and reviews to aid your selection.

BECKE_SHIFT

BECKE_SHIFT
       Controls atomic cell shifting in determination of Becke weights.
TYPE:
       STRING
DEFAULT:
       BRAGG_SLATER
OPTIONS:
       UNSHIFTED Use Becke weighting without atomic size corrections, based on bond midpoints. BRAGG_SLATER Use the empirical radii introduced by Bragg and Slater. UNIVERSAL_DENSITY Use the ab initio radii introduced by Pacios.
RECOMMENDATION:
       If interested in the partitioning of the default atomic quadrature, use UNSHIFTED. If using for physical interpretation, choose BRAGG_SLATER or UNIVERSAL_DENSITY. All cDFT calculations and calculations where POP_BECKE = TRUE will default to BRAGG_SLATER radii, otherwise the default grid is UNSHIFTED.

BONDED_EDA

BONDED_EDA
       Use the bonded ALMO-EDA.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform bonded ALMO-EDA. 1 Perform ALMO-EDA with non-orthogonal CI. 2 Perform ALMO-EDA with spin-projected formalism.
RECOMMENDATION:
       Set to 2 for all cases where the supersystem is closed shell, only use 1 for cases where the fragments have more than one unpaired spin each.

BOYSCALC

BOYSCALC
       Specifies how Boys localized orbitals are to be calculated
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not perform any Boys localization. 1 Localize core and valence together. 2 Do separate localizations on core and valence.
RECOMMENDATION:
       None

BOYS_CIS_NUMSTATE

BOYS_CIS_NUMSTATE
       Define how many states to mix with Boys localized diabatization. These states must be specified in the $localized_diabatization section.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform Boys localized diabatization.
OPTIONS:
       2 to N where N is the number of CIS states requested (CIS_N_ROOTS)
RECOMMENDATION:
       It is usually not wise to mix adiabatic states that are separated by more than a few eV or a typical reorganization energy in solvent.

CAGE_CHARGE

CAGE_CHARGE
       Defines the total charge of the cage.
TYPE:
       INTEGER
DEFAULT:
       400 Add a cage charged +4e.
OPTIONS:
       n Total charge of the cage is n/100 a.u.
RECOMMENDATION:
       None

CAGE_POINTS

CAGE_POINTS
       Defines number of point charges for the spherical cage.
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       n Number of point charges to use.
RECOMMENDATION:
       None

CAGE_RADIUS

CAGE_RADIUS
       Defines radius of the charged cage.
TYPE:
       INTEGER
DEFAULT:
       225
OPTIONS:
       n radius is n/100 Å.
RECOMMENDATION:
       None

CALC_NAC

CALC_NAC
       Whether or not nonadiabatic couplings will be calculated for the EOM-CC, CIS, and TDDFT wave functions.
TYPE:
       INTEGER
DEFAULT:
       0 (do not compute NAC)
OPTIONS:
       1 NYI for EOM-CC 2 Compute NACs using Szalay’s approach (this what needs to be specified for EOM-CC).
RECOMMENDATION:
       Additional response equations will be solved and gradients for all EOM states and for summed states will be computed, which increases the cost of calculations. Request only when needed and do not ask for too many EOM states.

CALC_SOC

CALC_SOC
       Whether or not the spin-orbit couplings between CC/EOM/ADC/CIS/TDDFT electronic states will be calculated. In the CC/EOM-CC suite, by default the couplings are calculated between the CCSD reference and the EOM-CCSD target states. In order to calculate couplings between EOM states, CC_STATE_TO_OPT must specify the initial EOM state. If NTO analysis is requested, analysis of spinless transition density matrices will be performed and the spin-orbit integrals over NTO pairs will be printed.
TYPE:
       INTEGER/LOGICAL
DEFAULT:
       FALSE (no spin-orbit couplings will be calculated)
OPTIONS:
       0/FALSE (no spin-orbit couplings will be calculated) 1/TRUE Activates SOC calculation. EOM-CC/EOM-MP2 only: spin-orbit couplings will be computed with the new code with L+/L- averaging 2 EOM-CC/EOM-MP2 only: spin-orbit couplings will be computed with the new code without L+/L- averaging 3 EOM-CC/EOM-MP2 only: spin-orbit couplings will be computed with the legacy code 4 One-electron spin-orbit couplings will be computed with effective nuclear charges (with L+/L- averaging for EOM-CC/MP2)
RECOMMENDATION:
       CCMAN2 supports several variants of SOC calculation for EOM-CC/EOM-MP2 methods. One-electron and mean-field two-electron SOCs will be computed by default. To enable full two-electron SOCs, two-particle EOM properties must be turned on (see CC_EOM_PROP_TE).

CALC_SOC

CALC_SOC
       Controls whether to calculate the SOC constants for EOM-CC, RAS-CI, ADC, CIS, TDDFT/TDA and TDDFT/RPA.
TYPE:
       INTEGER/LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform the SOC calculation. TRUE Perform the SOC calculation.
RECOMMENDATION:
       Although TRUE and FALSE values will work, EOM-CC code has more variants of SOC evaluations. For details, consult with the EOM section. For TDDFT/CIS, one can use values 1, 2, and 4, as explained above.

CAP_AIMD_SWITCH

CAP_AIMD_SWITCH
       Sets CAP_ETA to zero during a CAP-AIMD simulation when the real part of the last alpha occupied orbital’s energy is negative
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Set CAP_ETA to zero when the real part of the last alpha occupied orbital’s becomes negative. FALSE Keep user’s CAP_ETA constant throughout simulation.
RECOMMENDATION:
       Use default.

CAP_X_END

CAP_X_END
       Controls the upper onset limit for a series of CAP onsets, where the lower limit is given by CAP_X. The parameter value in a.u. is obtained by multiplying the given integer by 10-3. Currently only used in ADC methods.
TYPE:
       INTEGER
DEFAULT:
       CAP_X Do not compute a series of CAP onsets but only use a single CAP with an onset value of CAP_X.
OPTIONS:
       n>CAP_X User-defined integer.
RECOMMENDATION:
       Use this keyword if CAP onset series are desired.

CAP_X_STEP

CAP_X_STEP
       Controls the step size for a series of CAP onsets between CAP_X and CAP_X_END. The parameter value in a.u. is obtained by multiplying the given integer by 10-3. Currently only used in ADC methods.
TYPE:
       INTEGER
DEFAULT:
       500 corresponding to 0.5 a.u.
OPTIONS:
       n>0 User-defined integer.
RECOMMENDATION:
       None.

CAP_X

CAP_X
       For ADC methods, in combination with a smoothed Voronoi-CAP (CAP_TYPE = 2) or a spherical CAP (CAP_TYPE = 0), this keyword controls the lower limit for a series of CAP onsets, where the upper limit is given by CAP_X_END. The parameter value in a.u. is obtained by multiplying the given integer by 10-3. In this case, the onset value defines the region around the molecule with zero CAP strength. In combination with a cuboid CAP (CAP_TYPE = 1) or in general for other electronic structure methods (see 7.10.9 for further details), this keyword controls the CAP onset in x direction.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n>0 User-defined integer.
RECOMMENDATION:
       Usually, values of 2000 to 4000 (corresponding to onset values between 2.0 and 4.0 a.u.) give reasonable results.

CAS_DAVIDSON_MAXVECTORS

CAS_DAVIDSON_MAXVECTORS
       Specifies the maximum number of vectors to augment the Davidson search space in CAS.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       N sets the maximum Davidson subspace size to N+CAS_N_ROOTS
RECOMMENDATION:
       The default should be suitable in most cases

CAS_DAVIDSON_TOL

CAS_DAVIDSON_TOL
       Specifies the tolerance for the Davidson solver used in CAS.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       N for a threshold of 10-N
RECOMMENDATION:
       The default should be suitable in most cases

CAS_DO_1X

CAS_DO_1X
       Do perturbative hole (h) and particle (p) correction?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do perturbative hole (h) and particle (p) correction FALSE Do not do perturbative hole (h) and particle (p) correction
RECOMMENDATION:
       None.

CAS_DO_2x

CAS_DO_2x
       Do perturbative 2x (h,p,hp,hh,pp) correction?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do perturbative 2x correction FALSE Do not do perturbative 2x correction
RECOMMENDATION:
       None.

CAS_DO_3x

CAS_DO_3x
       Do perturbative 3x (h,p,hp,hh,pp,hhp,hpp) correction?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do perturbative 3x correction FALSE Do not do perturbative 3x correction
RECOMMENDATION:
       None.

CAS_DO_DOUBLES

CAS_DO_DOUBLES
       Do perturbative (h,p,hp,hh,pp,hhp,hpp) correction + MP2 RAS1 RAS3 doubles?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do perturbative (h,p,hp,hh,pp,hhp,hpp) + MP2 RAS1 RAS3 doubles correction FALSE Do not do the correction
RECOMMENDATION:
       None.

CAS_DO_NDPT

CAS_DO_NDPT
       Do non-degenerate perturbation theory?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do non-degenerate perturbation theory. FALSE Do not use non-degenerate perturbation theory.
RECOMMENDATION:
       None.

CAS_DO_SINGLES

CAS_DO_SINGLES
       Do perturbative singles (h,p,hp) correction?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do perturbative singles correction FALSE Do not do perturbative singles correction
RECOMMENDATION:
       None.

CAS_LEVEL_SHIFT

CAS_LEVEL_SHIFT
       Use a denominator level-shift?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use the denominator level-shift FALSE Do not use the denominator level-shift
RECOMMENDATION:
       None.

CAS_LOCAL_ALGO

CAS_LOCAL_ALGO
       Passed into localizer. Set to 1 if doing Boys localization.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No localization 1 Boys localization 2 Pipek-Mezey localization
RECOMMENDATION:
       None.

CAS_LOCAL

CAS_LOCAL
       Determines whether to do localization.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No localization 1 Boys localization 2 Pipek-Mezey localization
RECOMMENDATION:
       None.

CAS_METHOD

CAS_METHOD
       Indicates whether orbital optimization is requested.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Not running a CAS calculation 1 CAS-CI (no orbital optimization) 2 CASSCF (orbital optimization)
RECOMMENDATION:
       Use 2 for best accuracy, but such computations may become infeasible for large active spaces.

CAS_M_S

CAS_M_S
       The number of unpaired electrons desired in the CAS wavefunction.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       N for a wavefunction with N unpaired electrons
RECOMMENDATION:
      

CAS_N_ELEC

CAS_N_ELEC
       Specifies the number of active electrons.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       N include N electrons in the active space -1 include all electrons in the active space
RECOMMENDATION:
       Use the smallest active space possible for the given system.

CAS_N_ORB

CAS_N_ORB
       Specifies the number of active orbitals.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       N include N orbitals in the active space -1 include all orbitals in the active space
RECOMMENDATION:
       Use the smallest active space possible for the given system.

CAS_N_ROOTS

CAS_N_ROOTS
       Specifies the number of electronic states to determine.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       N solve for N roots of the Hamiltonian
RECOMMENDATION:
      

CAS_QDPT_ORDER

CAS_QDPT_ORDER
       Order of terms kept in the quasi-degenerate perturbation theory denominator expansion.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       n Keep terms of order n in the denominator expansion.
RECOMMENDATION:
       None.

CAS_SAVE_NAT_ORBS

CAS_SAVE_NAT_ORBS
       Save the CAS natural orbitals in place of the reference orbitals.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE overwrite the reference orbitals with CAS natural orbitals FALSE do not save the CAS natural orbitals
RECOMMENDATION:
      

CAS_SOLVER

CAS_SOLVER
       Specifies the solver to be used for the active space.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 CAS-CI/CASSCF 2 ASCI (see Section 6.21) 3 Truncated CI (CIS, CISD, CISDT, etc.)
RECOMMENDATION:
      

CAS_SPARSE

CAS_SPARSE
       Use a sparse matrix multiply when forming the effective Hamiltonian?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use sparse matrix multiply in forming effective Hamiltonian FALSE Do not use sparse matrix multiply in forming effective Hamiltonian
RECOMMENDATION:
       None. Can be useful for larger numbers of spin-flips.

CAS_THRESH

CAS_THRESH
       Specifies the threshold for matrix elements to be included in the CAS Hamiltonian.
TYPE:
       INTEGER
DEFAULT:
       12
OPTIONS:
       N for a threshold of 10-N
RECOMMENDATION:
      

CAS_USE_RI

CAS_USE_RI
       Indicates whether the resolution of the identity approximation should be used.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Compute 2-electron integrals analytically TRUE Use the RI approximation for 2-electron integrals
RECOMMENDATION:
       Analytic integrals are more accurate, RI integrals are faster

CCVB_GUESS

CCVB_GUESS
       Specifies the initial guess for CCVB calculations
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       1 Standard GVBMAN guess (orbital localization via GVB_LOCAL + Sano procedure). 2 Use orbitals from previous GVBMAN calculation, along with SCF_GUESS = READ. 3 Convert UHF orbitals into pairing VB form.
RECOMMENDATION:
       Option 1 is the most useful overall. The success of GVBMAN methods is often dependent on localized orbitals, and this guess shoots for these. Option 2 is useful for comparing results to other GVBMAN methods, or if other GVBMAN methods are able to obtain a desired result more efficiently. Option 3 can be useful for bond-breaking situations when a pertinent UHF solution has been found. It works best for small systems, or if the unrestriction is a local phenomenon within a larger molecule. If the unrestriction is non-local and the system is large, this guess will often produce a solution that is not the global minimum. Any UHF solution has a certain number of pairs that are unrestricted, and this will be output by the program. If GVB_N_PAIRS exceeds this number, the standard GVBMAN initial-guess procedure will be used to obtain a guess for the excess pairs

CCVB_METHOD

CCVB_METHOD
       Optionally modifies the basic CCVB method
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Standard CCVB model 3 Independent electron pair approximation (IEPA) to CCVB 4 Variational PP (the CCVB reference energy)
RECOMMENDATION:
       Option 1 is generally recommended. Option 4 is useful for preconditioning, and for obtaining localized-orbital solutions, which may be used in subsequent calculations. It is also useful for cases in which the regular GVBMAN PP code becomes variationally unstable. Option 3 is a simple independent-amplitude approximation to CCVB. It avoids the cubic-scaling amplitude equations of CCVB, and also is able to reach the correct dissociation energy for any molecular system (unlike regular CCVB which does so only for cases in which UHF can reach a correct dissociate limit). However the IEPA approximation to CCVB is sometimes variationally unstable, which we have yet to observe in regular CCVB.

CC_1HPOL

CC_1HPOL
       Specifies the approach for calculating the first hyperpolarizability of the CCSD wave function.
TYPE:
       INTEGER
DEFAULT:
       0 (CCSD first hyperpolarizability will not be calculated)
OPTIONS:
       1 (damped-response expectation-value approach with only first-order response wave functions) 3 (damped-response expectation-value approach with second-order response density matrices for wave-function and natural orbital analyses)
RECOMMENDATION:
       CCSD first hyperpolarizabilities are expensive since they require solving a huge number of first- and second-order response equations. Do no request this property unless you need it.

CC_BACKEND

CC_BACKEND
       Used to specify the computational back-end of CCMAN2.
TYPE:
       STRING
DEFAULT:
       VM Default shared-memory disk-based back-end
OPTIONS:
       XM libxm shared-memory disk-based back-end INCORE in-core memory back-end
RECOMMENDATION:
       Use XM for large jobs with limited memory or when the performance of the default disk-based back-end is not satisfactory, INCORE for small jobs that fit in main memory.

CC_CANONIZE_FINAL

CC_CANONIZE_FINAL
       Whether to semi-canonicalize orbitals at the end of the ground state calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE unless required
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Should not normally have to be altered.

CC_CANONIZE_FREQ

CC_CANONIZE_FREQ
       The orbitals will be semi-canonicalized every n theta resets. The thetas (orbital rotation angles) are reset every CC_RESET_THETA iterations. The counting of iterations differs for active space (VOD, VQCCD) calculations, where the orbitals are always canonicalized at the first theta-reset.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       Smaller values can be tried in cases that do not converge.

CC_CANONIZE

CC_CANONIZE
       Whether to semi-canonicalize orbitals at the start of the calculation (i.e. Fock matrix is diagonalized in each orbital subspace)
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Should not normally have to be altered.

CC_CONVERGENCE

CC_CONVERGENCE
       Overall convergence criterion for the coupled-cluster codes. This is designed to ensure at least n significant digits in the calculated energy, and automatically sets the other convergence-related variables (CC_E_CONV, CC_T_CONV, CC_THETA_CONV, CC_THETA_GRAD_CONV) [10-n].
TYPE:
       INTEGER
DEFAULT:
       6 Energies. 7 Gradients.
OPTIONS:
       n Corresponding to 10-n convergence criterion. Amplitude convergence is set automatically to match energy convergence.
RECOMMENDATION:
       Use the default

CC_DIIS12_SWITCH

CC_DIIS12_SWITCH
       When to switch from DIIS2 to DIIS1 procedure, or when DIIS2 procedure is required to generate DIIS guesses less frequently. Total value of DIIS error vector must be less than 10-n, where n is the value of this option.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       None

CC_DIIS_FREQ

CC_DIIS_FREQ
       DIIS extrapolation will be attempted every n iterations. However, DIIS2 will be attempted every iteration while total error vector exceeds CC_DIIS12_SWITCH. DIIS1 cannot generate guesses more frequently than every 2 iterations.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       N User-defined integer
RECOMMENDATION:
       None

CC_DIIS_MAX_OVERLAP

CC_DIIS_MAX_OVERLAP
       DIIS extrapolations will not begin until square root of the maximum element of the error overlap matrix drops below this value.
TYPE:
       DOUBLE
DEFAULT:
       100 Corresponding to 1.0
OPTIONS:
       abcde Integer code is mapped to abc×10-de
RECOMMENDATION:
       None

CC_DIIS_MIN_OVERLAP

CC_DIIS_MIN_OVERLAP
       The DIIS procedure will be halted when the square root of smallest element of the error overlap matrix is less than 10-n, where n is the value of this option. Small values of the B matrix mean it will become near-singular, making the DIIS equations difficult to solve.
TYPE:
       INTEGER
DEFAULT:
       11
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       None

CC_DIIS_SIZE

CC_DIIS_SIZE
       Specifies the maximum size of the DIIS space.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       Larger values involve larger amounts of disk storage.

CC_DIIS_START

CC_DIIS_START
       Iteration number when DIIS is turned on. Set to a large number to disable DIIS.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n User-defined
RECOMMENDATION:
       Occasionally DIIS can cause optimized orbital coupled-cluster calculations to diverge through large orbital changes. If this is seen, DIIS should be disabled.

CC_DIIS

CC_DIIS
       Specify the version of Pulay’s Direct Inversion of the Iterative Subspace (DIIS) convergence accelerator to be used in the coupled-cluster code.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Activates procedure 2 initially, and procedure 1 when gradients are smaller than DIIS12_SWITCH. 1 Uses error vectors defined as differences between parameter vectors from successive iterations. Most efficient near convergence. 2 Error vectors are defined as gradients scaled by square root of the approximate diagonal Hessian. Most efficient far from convergence.
RECOMMENDATION:
       DIIS1 can be more stable. If DIIS problems are encountered in the early stages of a calculation (when gradients are large) try DIIS1.

CC_DIRECT_RI

CC_DIRECT_RI
       Controls use of RI and Cholesky integrals in conventional (undecomposed) form
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE use all integrals in decomposed format TRUE transform all RI or Cholesky integral back to conventional format
RECOMMENDATION:
       By default all integrals are used in decomposed format allowing significant reduction of memory use. If all integrals are transformed back (TRUE option) no memory reduction is achieved and decomposition error is introduced, however, the integral transformation is performed significantly faster and conventional CC/EOM algorithms are used.

CC_DOV_THRESH

CC_DOV_THRESH
       Specifies minimum allowed values for the coupled-cluster energy denominators. Smaller values are replaced by this constant during early iterations only, so the final results are unaffected, but initial convergence is improved when the HOMO-LUMO gap is small or when non-conventional references are used.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       abcde Integer code is mapped to ab×10-de, e.g., 2501 corresponds to 0.025, 99001 corresponds to 0.99, etc.
RECOMMENDATION:
       Increase to 0.25, 0.5 or 0.75 for non convergent coupled-cluster calculations.

CC_DO_DYSON_EE

CC_DO_DYSON_EE
       Whether excited-state or spin-flip state Dyson orbitals will be calculated for EOM-IP/EA-CCSD calculations with CCMAN.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (the option must be specified to run this calculation)
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       none

CC_DO_DYSON

CC_DO_DYSON
       CCMAN2: starts all types of Dyson orbitals calculations. Desired type is determined by requesting corresponding EOM-XX transitions CCMAN: whether the reference-state Dyson orbitals will be calculated for EOM-IP/EA-CCSD calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (the option must be specified to run this calculation)
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       none

CC_DO_FESHBACH

CC_DO_FESHBACH
       Activates calculation of resonance widths using Feshbach-Fano approach.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 do not invoke Feshbach-Fano calculation 1 invoke Feshbach-Fano calculation of the resonance width 2 invoke Feshbach-Fano calculation of the resonance width and resonance shift
RECOMMENDATION:
       Initial and final states should be correctly specified.

CC_EOM_2PA_SINGLE_PREC

CC_EOM_2PA_SINGLE_PREC
       Precision selection for 2PA response equations. Available in CCMAN2 only.
TYPE:
       INTEGER
DEFAULT:
       0 double-precision calculation
OPTIONS:
       1 single-precision calculation
RECOMMENDATION:
       NONE

CC_EOM_2PA_XCONV

CC_EOM_2PA_XCONV
       Convergence criterion for the response vectors (norm of the difference) of the DIIS solver for damped response equations in 2PA and RIXS calculations.
TYPE:
       INTEGER
DEFAULT:
       5 Corresponding to 10-5
OPTIONS:
       n Corresponding to 10-n convergence criterion.
RECOMMENDATION:
       Use the default in double precision. May reduce in single precision.

CC_EOM_2PA

CC_EOM_2PA
       Whether or not the transition moments and cross-sections for two-photon absorption will be calculated. By default, the transition moments are calculated between the CCSD reference and the EOM-CCSD target states. In order to calculate transition moments between a set of EOM-CCSD states and another EOM-CCSD state, the CC_STATE_TO_OPT must be specified for this state. If 2PA NTO analysis is requested, the CC_EOM_2PA value is redundant as long as CC_EOM_2PA >0.
TYPE:
       INTEGER
DEFAULT:
       0 (do not compute 2PA transition moments)
OPTIONS:
       1 Compute 2PA using the fastest algorithm (use σ~-intermediates for canonical and σ-intermediates for RI/CD response calculations). 2 Use σ-intermediates for 2PA response equation calculations. 3 Use σ~-intermediates for 2PA response equation calculations.
RECOMMENDATION:
       Additional response equations (6 for each target state) will be solved, which increases the cost of calculations. The cost of 2PA moments is about 10 times that of energy calculation. Use the default algorithm. Setting CC_EOM_2PA >0 turns on CC_TRANS_PROP.

CC_EOM_ECD

CC_EOM_ECD
       Whether or not the ECD transition moments will be calculated. By default, the transition moments are calculated between the CCSD reference and the EOM-CCSD target states. In order to calculate transition moments between a set of EOM-CCSD states and another EOM-CCSD state, the CC_STATE_TO_OPT must be specified for this state.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (do not compute ECD transition moments)
OPTIONS:
       TRUE Compute ECD transition moments.
RECOMMENDATION:
       Activate for chiral molecules only.

CC_EOM_PROP_TE

CC_EOM_PROP_TE
       Request for calculation of non-relaxed two-particle EOM-CC properties. The two-particle properties currently include S^2. The one-particle properties also will be calculated, since the additional cost of the one-particle properties calculation is inferior compared to the cost of S^2. The variable CC_EOM_PROP must be also set to TRUE. Alternatively, CC_CALC_SSQ can be used to request S^2 calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (no two-particle properties will be calculated)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       The two-particle properties are computationally expensive since they require calculation and use of the two-particle density matrix (the cost is approximately the same as the cost of an analytic gradient calculation). Do not request the two-particle properties unless you really need them.

CC_EOM_PROP

CC_EOM_PROP
       Whether or not the non-relaxed (expectation value) one-particle EOM-CCSD target state properties will be calculated. Available properties currently include permanent dipole moment, angular momentum projections, the second moments (x2, y2, and z2) of the electron density along with r2=x2+y2+z2. This option is incompatible with JOBTYPE = FORCE, OPT, or FREQ.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (no one-particle properties will be calculated)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       Additional equations (EOM-CCSD equations for the left eigenvectors) need to be solved for properties, approximately doubling the cost of calculation for each irrep. The cost of the one-particle properties calculation itself is low. The one-particle density of an EOM-CCSD target state can be analyzed with NBO or libwfa packages by specifying the state with CC_STATE_TO_OPT and requesting NBO = TRUE and CC_EOM_PROP = TRUE.

CC_EOM_RIXS

CC_EOM_RIXS
       Whether or not the RIXS scattering moments and cross-sections will be calculated.
TYPE:
       INTEGER
DEFAULT:
       0 do not compute RIXS cross-sections
OPTIONS:
       1 Perform RIXS within fc-CVS-EOM-EE-CCSD using the response wave functions of the CCSD reference state only 2 Perform RIXS within fc-CVS-EOM-EE-CCSD response theory along with the wave-function analysis of RIXS transition density matrices 11 Perform RIXS within the standard EOM-EE-CCSD using the response wave functions of the CCSD reference state only 12 Use σ-intermediates for RIXS response calculations within the standard EOM-EE-CCSD
RECOMMENDATION:
       Use 1 to deploy fc-CVS-EOM-EE-CCSD with robust convergence

CC_ERASE_DP_INTEGRALS

CC_ERASE_DP_INTEGRALS
       Controls storage of requisite objects computed with double precision in a single-precision calculation.
TYPE:
       INTEGER
DEFAULT:
       0 store
OPTIONS:
       1 do not store
RECOMMENDATION:
       Do not erase integrals if clean-up in double precision is intended.

CC_E_CONV

CC_E_CONV
       Convergence desired on the change in total energy, between iterations.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n 10-n convergence criterion.
RECOMMENDATION:
       None

CC_FESHBACH_CW

CC_FESHBACH_CW
       Activates Coulomb wave description of the ejected electron.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use plane wave 1 Use Coulomb wave
RECOMMENDATION:
       Additional details need to be specified in $coulomb_wave section.

CC_FESHBACH_DELTA_INTB

CC_FESHBACH_DELTA_INTB
       Specifies integration limits in calculation of energy shift in Feshbach-Fano calculations.
TYPE:
       INTEGER
DEFAULT:
       Preset
OPTIONS:
       n corresponds to energy limit in eV
RECOMMENDATION:
       Use default.

CC_FESHBACH_DELTA_INTC

CC_FESHBACH_DELTA_INTC
       Specifies integration limits in calculation of energy shift in Feshbach-Fano calculations.
TYPE:
       INTEGER
DEFAULT:
       Preset
OPTIONS:
       n corresponds to energy limit in eV
RECOMMENDATION:
       Use default.

CC_FNO_THRESH

CC_FNO_THRESH
       Initialize the FNO truncation and sets the threshold to be used for both cutoffs (OCCT and POVO)
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       range 0000-10000 abcd Corresponding to ab.cd%
RECOMMENDATION:
       None

CC_FNO_USEPOP

CC_FNO_USEPOP
       Selection of the truncation scheme
TYPE:
       INTEGER
DEFAULT:
       1 OCCT
OPTIONS:
       0 POVO
RECOMMENDATION:
       None

CC_FULLRESPONSE

CC_FULLRESPONSE
       Fully relaxed properties (including orbital relaxation terms) will be computed. The variable CC_REF_PROP must be also set to TRUE.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (no orbital response will be calculated)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       Not available for non UHF/RHF references and for the methods that do not have analytic gradients (e.g., QCISD).

CC_HESS_THRESH

CC_HESS_THRESH
       Minimum allowed value for the orbital Hessian. Smaller values are replaced by this constant.
TYPE:
       DOUBLE
DEFAULT:
       102 Corresponding to 0.01
OPTIONS:
       abcde Integer code is mapped to abc×10-de
RECOMMENDATION:
       None

CC_INCL_CORE_CORR

CC_INCL_CORE_CORR
       Whether to include the correlation contribution from frozen core orbitals in non iterative (2) corrections, such as OD(2) and CCSD(2).
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       Use the default unless no core-valence or core correlation is desired (e.g., for comparison with other methods or because the basis used cannot describe core correlation).

CC_ITERATE_ON

CC_ITERATE_ON
       In active space calculations, use a “mixed” iteration procedure if the value is greater than 0. Then if the RMS orbital gradient is larger than the value of CC_THETA_GRAD_THRESH, micro-iterations will be performed to converge the occupied-virtual mixing angles for the current active space. The maximum number of space iterations is given by this option.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Up to n occupied-virtual iterations per overall cycle
RECOMMENDATION:
       Can be useful for non-convergent active space calculations

CC_ITERATE_OV

CC_ITERATE_OV
       In active space calculations, use a “mixed” iteration procedure if the value is greater than 0. Then, if the RMS orbital gradient is larger than the value of CC_THETA_GRAD_THRESH, micro-iterations will be performed to converge the occupied-virtual mixing angles for the current active space. The maximum number of such iterations is given by this option.
TYPE:
       INTEGER
DEFAULT:
       0 No “mixed” iterations
OPTIONS:
       n Up to n occupied-virtual iterations per overall cycle
RECOMMENDATION:
       Can be useful for non-convergent active space calculations.

CC_MAX_ITER

CC_MAX_ITER
       Maximum number of iterations to optimize the coupled-cluster energy.
TYPE:
       INTEGER
DEFAULT:
       200
OPTIONS:
       n up to n iterations to achieve convergence.
RECOMMENDATION:
       None

CC_MEMORY

CC_MEMORY
       Specifies the maximum size, in MB, of the buffers for in-core storage of block-tensors in CCMAN and CCMAN2.
TYPE:
       INTEGER
DEFAULT:
       50% of MEM_TOTAL. If MEM_TOTAL is not set, use 1.5 GB. A minimum of 192 MB is hard-coded.
OPTIONS:
       n Integer number of MB
RECOMMENDATION:
       Larger values can give better I/O performance and are recommended for systems with large memory (add to your .qchemrc file. When running CCMAN2 exclusively on a node, CC_MEMORY should be set to 75–80% of the total available RAM. )

CC_MP2NO_GRAD

CC_MP2NO_GRAD
       If CC_MP2NO_GUESS is TRUE, what kind of one-particle density matrix is used to make the guess orbitals?
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE 1 PDM from MP2 gradient theory. FALSE 1 PDM expanded to 2nd order in perturbation theory.
RECOMMENDATION:
       The two definitions give generally similar performance.

CC_MP2NO_GUESS

CC_MP2NO_GUESS
       Will guess orbitals be natural orbitals of the MP2 wave function? Alternatively, it is possible to use an effective one-particle density matrix to define the natural orbitals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use natural orbitals from an MP2 one-particle density matrix (see CC_MP2NO_GRAD). FALSE Use current molecular orbitals from SCF.
RECOMMENDATION:
       None

CC_ORBS_PER_BLOCK

CC_ORBS_PER_BLOCK
       Specifies target (and maximum) size of blocks in orbital space.
TYPE:
       INTEGER
DEFAULT:
       16
OPTIONS:
       n Orbital block size of n orbitals.
RECOMMENDATION:
       None

CC_OSFNO

CC_OSFNO
       Activation of OSFNO. Available only for open-shell references.
TYPE:
       LOGICAL
DEFAULT:
       FALSE do not activate
OPTIONS:
       TRUE activate
RECOMMENDATION:
       Use for EOM-SF-CCSD calculations from open-shell references. Available in CCMAN2 only.

CC_POL

CC_POL
       Specifies the approach for calculating the polarizability of the CCSD wave function.
TYPE:
       INTEGER
DEFAULT:
       0 (CCSD polarizability will not be calculated)
OPTIONS:
       1 (analytic-derivative or response-theory mixed symmetric-asymmetric approach) 2 (analytic-derivative or response-theory asymmetric approach) 3 (expectation-value approach with right response intermediates) 4 (expectation-value approach with left response intermediates) 13 (damped-response expectation-value approach with right response intermediates) 14 (damped-response expectation-value approach with left response intermediates) 15 (damped-response expectation-value approach with first-order response density matrices)
RECOMMENDATION:
       CCSD polarizabilities are expensive since they require solving three/six (for static) or six/twelve (for dynamical) additional response equations. Do no request this property unless you need it.

CC_PRECONV_FZ

CC_PRECONV_FZ
       In active space methods, whether to pre-converge other wave function variables for fixed initial guess of active space.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No pre-iterations before active space optimization begins. n Maximum number of pre-iterations via this procedure.
RECOMMENDATION:
       None

CC_PRECONV_T2Z_EACH

CC_PRECONV_T2Z_EACH
       Whether to pre-converge the cluster amplitudes before each change of the orbitals in optimized orbital coupled-cluster methods. The maximum number of iterations in this pre-convergence procedure is given by the value of this parameter.
TYPE:
       INTEGER
DEFAULT:
       0 (FALSE)
OPTIONS:
       0 No pre-convergence before orbital optimization. n Up to n iterations in this pre-convergence procedure.
RECOMMENDATION:
       A very slow last resort option for jobs that do not converge.

CC_PRECONV_T2Z

CC_PRECONV_T2Z
       Whether to pre-converge the cluster amplitudes before beginning orbital optimization in optimized orbital cluster methods.
TYPE:
       INTEGER
DEFAULT:
       0 (FALSE) 10 If CC_RESTART, CC_RESTART_NO_SCF or CC_MP2NO_GUESS are TRUE
OPTIONS:
       0 No pre-convergence before orbital optimization. n Up to n iterations in this pre-convergence procedure.
RECOMMENDATION:
       Experiment with this option in cases of convergence failure.

CC_PRINT

CC_PRINT
       Controls the output from post-MP2 coupled-cluster module of Q-Chem
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0-7 higher values can lead to deforestation…
RECOMMENDATION:
       Increase if you need more output and don’t like trees

CC_QCCD_THETA_SWITCH

CC_QCCD_THETA_SWITCH
       QCCD calculations switch from OD to QCCD when the rotation gradient is below this threshold [10-n]
TYPE:
       INTEGER
DEFAULT:
       2 10-2 switchover
OPTIONS:
       n 10-n switchover
RECOMMENDATION:
       None

CC_REF_PROP_TE

CC_REF_PROP_TE
       Request for calculation of non-relaxed two-particle CCSD properties. The two-particle properties currently include S^2. The one-particle properties also will be calculated, since the additional cost of the one-particle properties calculation is small compared to the cost of S^2. The variable CC_REF_PROP must be also set to TRUE.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (no two-particle properties will be calculated)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       The two-particle properties are computationally expensive, since they require calculation and use of the two-particle density matrix (the cost is approximately the same as the cost of an analytic gradient calculation). Do not request the two-particle properties unless you really need them.

CC_REF_PROP

CC_REF_PROP
       Whether or not the non-relaxed (expectation value) or full response (including orbital relaxation terms) one-particle CCSD properties will be calculated. The properties currently include permanent dipole moment, the second moments (x2, y2, and z2) of the electron density along with r2=x2+y2+z2. This option is incompatible with JOBTYPE = FORCE, OPT, or FREQ.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (no one-particle properties will be calculated)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       Additional equations need to be solved (λ-CCSD equations) for properties with the cost approximately the same as CCSD equations. Use the default if you do not need properties. The cost of the properties calculation itself is low. The CCSD one-particle density can be analyzed with NBO package by specifying NBO = TRUE, CC_REF_PROP = TRUE, and JOBTYPE = FORCE.

CC_RESET_THETA

CC_RESET_THETA
       The reference MO coefficient matrix is reset every n iterations to help overcome problems associated with the theta metric as theta becomes large.
TYPE:
       INTEGER
DEFAULT:
       15
OPTIONS:
       n n iterations between resetting orbital rotations to zero.
RECOMMENDATION:
       None

CC_RESTART_NO_SCF

CC_RESTART_NO_SCF
       Should an optimized orbital coupled cluster calculation begin with optimized orbitals from a previous calculation? When TRUE, molecular orbitals are initially orthogonalized, and CC_PRECONV_T2Z and CC_CANONIZE are set to TRUE while other guess options are set to FALSE
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       None

CC_RESTART

CC_RESTART
       Allows an optimized orbital coupled cluster calculation to begin with an initial guess for the orbital transformation matrix U other than the unit vector. The scratch file from a previous run must be available for the U matrix to be read successfully.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use unit initial guess. TRUE Activates CC_PRECONV_T2Z, CC_CANONIZE, and turns off CC_MP2NO_GUESS
RECOMMENDATION:
       Useful for restarting a job that did not converge, if files were saved.

CC_RESTR_AMPL

CC_RESTR_AMPL
       Controls the restriction on amplitudes is there are restricted orbitals
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 All amplitudes are in the full space 1 Amplitudes are restricted, if there are restricted orbitals
RECOMMENDATION:
       None

CC_RESTR_TRIPLES

CC_RESTR_TRIPLES
       Controls which space the triples correction is computed in
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Triples are computed in the full space 1 Triples are restricted to the active space
RECOMMENDATION:
       None

CC_REST_AMPL

CC_REST_AMPL
       Forces the integrals, T, and R amplitudes to be determined in the full space even though the CC_REST_OCC and CC_REST_VIR keywords are used.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       FALSE Do apply restrictions TRUE Do not apply restrictions
RECOMMENDATION:
       None

CC_REST_OCC

CC_REST_OCC
       Sets the number of restricted occupied orbitals including active core occupied orbitals.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Restrict n energetically lowest occupied orbitals to correspond to the active core space.
RECOMMENDATION:
       Example: cytosine with the molecular formula C4H5N3O includes one oxygen atom. To calculate O 1s core-excited states, n has to be set to 1, because the 1s orbital of oxygen is the energetically lowest. To obtain the N 1s core excitations, the integer n has to be set to 4, because the 1s orbital of the oxygen atom is included as well, since it is energetically below the three 1s orbitals of the nitrogen atoms. Accordingly, to simulate the C 1s spectrum of cytosine, n must be set to 8.

CC_REST_TRIPLES

CC_REST_TRIPLES
       Restricts R3 amplitudes to the active space, i.e., one electron should be removed from the active occupied orbital and one electron should be added to the active virtual orbital.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Applies the restrictions
RECOMMENDATION:
       None

CC_REST_VIR

CC_REST_VIR
       Sets the number of restricted virtual orbitals including frozen virtual orbitals.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Restrict n virtual orbitals.
RECOMMENDATION:
       None

CC_SCALE_AMP

CC_SCALE_AMP
       If not 0, scales down the step for updating coupled-cluster amplitudes in cases of problematic convergence.
TYPE:
       INTEGER
DEFAULT:
       0 no scaling
OPTIONS:
       abcd Integer code is mapped to abcd×10-2, e.g., 90 corresponds to 0.9
RECOMMENDATION:
       Use 0.9 or 0.8 for non convergent coupled-cluster calculations.

CC_SINGLE_PREC

CC_SINGLE_PREC
       Precision selection for CCSD calculation. Available in CCMAN2 only.
TYPE:
       INTEGER
DEFAULT:
       0 double-precision calculation
OPTIONS:
       1 single-precision calculation 2 single-precision calculation followed by double-precision clean-up iterations
RECOMMENDATION:
       Do not set too tight convergence thresholds when using single precision

CC_SP_DM

CC_SP_DM
       Precision selection for CCSD and EOM-CCSD intermediates, density matrices, gradients, and S^2.
TYPE:
       INTEGER
DEFAULT:
       0 double-precision calculation
OPTIONS:
       1 single-precision calculation
RECOMMENDATION:
       NONE

CC_SP_E_CONV

CC_SP_E_CONV
       Energy convergence criterion in single precision in CCSD calculations.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       n Corresponding to 10-n convergence criterion
RECOMMENDATION:
       Set 6 to be consistent with the default threshold in double precision in a pure single-precision calculation. When used with clean-up version, it should be smaller than double-precision threshold not to introduce extra iterations.

CC_SP_T_CONV

CC_SP_T_CONV
       Amplitude convergence threshold in single precision in CCSD calculations.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n Corresponding to 10-n convergence criterion
RECOMMENDATION:
       Set 4 to be consistent with the default threshold in double precision in a pure single-precision run. When used with clean-up version, it should be smaller than double-precision threshold not to introduce extra iterations.

CC_STATE_TO_OPT

CC_STATE_TO_OPT
       Specifies which state to optimize.
TYPE:
       INTEGER ARRAY
DEFAULT:
       None
OPTIONS:
       [i,j] optimize the jth state of the ith irrep.
RECOMMENDATION:
       None

CC_SYMMETRY

CC_SYMMETRY
       Activates point-group symmetry in the ADC calculation.
TYPE:
       LOGICAL
DEFAULT:
       TRUE If the system possesses any point-group symmetry.
OPTIONS:
       TRUE Employ point-group symmetry FALSE Do not use point-group symmetry
RECOMMENDATION:
       None

CC_THETA_CONV

CC_THETA_CONV
       Convergence criterion on the RMS difference between successive sets of orbital rotation angles [10-n].
TYPE:
       INTEGER
DEFAULT:
       5 Energies 6 Gradients
OPTIONS:
       n 10-n convergence criterion.
RECOMMENDATION:
       Use default

CC_THETA_GRAD_CONV

CC_THETA_GRAD_CONV
       Convergence desired on the RMS gradient of the energy with respect to orbital rotation angles [10-n].
TYPE:
       INTEGER
DEFAULT:
       7 Energies 8 Gradients
OPTIONS:
       n 10-n convergence criterion.
RECOMMENDATION:
       Use default

CC_THETA_GRAD_THRESH

CC_THETA_GRAD_THRESH
       RMS orbital gradient threshold [10-n] above which “mixed iterations” are performed in active space calculations if CC_ITERATE_OV is TRUE.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       n 10-n threshold.
RECOMMENDATION:
       Can be made smaller if convergence difficulties are encountered.

CC_THETA_STEPSIZE

CC_THETA_STEPSIZE
       Scale factor for the orbital rotation step size. The optimal rotation steps should be approximately equal to the gradient vector.
TYPE:
       INTEGER
DEFAULT:
       100 Corresponding to 1.0
OPTIONS:
       abcde Integer code is mapped to abc×10-de If the initial step is smaller than 0.5, the program will increase step when gradients are smaller than the value of THETA_GRAD_THRESH, up to a limit of 0.5.
RECOMMENDATION:
       Try a smaller value in cases of poor convergence and very large orbital gradients. For example, a value of 01001 translates to 0.1

CC_TRANS_PROP

CC_TRANS_PROP
       Whether or not the transition dipole moment (in atomic units) and oscillator strength and rotatory strength (in atomic units) for the EOM-CCSD target states will be calculated. By default, the transition dipole moment, angular momentum matrix elements, and rotatory strengths are calculated between the CCSD reference and the EOM-CCSD target states. In order to calculate transition dipole moment, angular momentum matrix elements, and rotatory strengths between a set of EOM-CCSD states and another EOM-CCSD state, the CC_STATE_TO_OPT must be specified for this state.
TYPE:
       INTEGER
DEFAULT:
       0 (no transition properties will be calculated)
OPTIONS:
       1 (calculate transition properties between all computed EOM state and the reference state) 2 (calculate transition properties between all pairs of EOM states)
RECOMMENDATION:
       Additional equations (for the left EOM-CCSD eigenvectors plus lambda CCSD equations in case of transition properties between the CCSD reference and EOM-CCSD target states are requested) need to be solved for transition properties, approximately doubling the computational cost. The cost of the transition properties calculation itself is low.

CC_T_CONV

CC_T_CONV
       Convergence criterion on the RMS difference between successive sets of coupled-cluster doubles amplitudes [10-n]
TYPE:
       INTEGER
DEFAULT:
       8 energies 10 gradients
OPTIONS:
       n 10-n convergence criterion.
RECOMMENDATION:
       Use default

CC_Z_CONV

CC_Z_CONV
       Convergence criterion on the RMS difference between successive doubles Z-vector amplitudes [10-n].
TYPE:
       INTEGER
DEFAULT:
       8 Energies 10 Gradients
OPTIONS:
       n 10-n convergence criterion.
RECOMMENDATION:
       Use Default

CDFTCI_PRINT

CDFTCI_PRINT
       Controls level of output from CDFT-CI procedure to Q-Chem output file.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Only print energies and coefficients of CDFT-CI final states 1 Level 0 plus CDFT-CI overlap, Hamiltonian, and population matrices 2 Level 1 plus eigenvectors and eigenvalues of the CDFT-CI population matrix 3 Level 2 plus promolecule orbital coefficients and energies
RECOMMENDATION:
       Level 3 is primarily for program debugging; levels 1 and 2 may be useful for analyzing the coupling elements

CDFTCI_RESTART

CDFTCI_RESTART
       To be used in conjunction with CDFTCI_STOP, this variable causes CDFT-CI to read already-converged states from disk and begin SCF convergence on later states. Note that the same $cdft section must be used for the stopped calculation and the restarted calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Start calculations on state n+1
RECOMMENDATION:
       Use this setting in conjunction with CDFTCI_STOP.

CDFTCI_SKIP_PROMOLECULES

CDFTCI_SKIP_PROMOLECULES
       Skips promolecule calculations and allows fractional charge and spin constraints to be specified directly.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Standard CDFT-CI calculation is performed. TRUE Use the given charge/spin constraints directly, with no promolecule calculations.
RECOMMENDATION:
       Setting to TRUE can be useful for scanning over constraint values.

CDFTCI_STOP

CDFTCI_STOP
       The CDFT-CI procedure involves performing independent SCF calculations on distinct constrained states. It sometimes occurs that the same convergence parameters are not successful for all of the states of interest, so that a CDFT-CI calculation might converge one of these diabatic states but not the next. This variable allows a user to stop a CDFT-CI calculation after a certain number of states have been converged, with the ability to restart later on the next state, with different convergence options.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Stop after converging state n (the first state is state 1) 0 Do not stop early
RECOMMENDATION:
       Use this setting if some diabatic states converge but others do not.

CDFTCI_SVD_THRESH

CDFTCI_SVD_THRESH
       By default, a symmetric orthogonalization is performed on the CDFT-CI matrix before diagonalization. If the CDFT-CI overlap matrix is nearly singular (i.e., some of the diabatic states are nearly degenerate), then this orthogonalization can lead to numerical instability. When computing 𝐒-1/2, eigenvalues smaller than 10-CDFTCI_SVD_THRESH are discarded.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       n for a threshold of 10-n.
RECOMMENDATION:
       Can be decreased if numerical instabilities are encountered in the final diagonalization.

CDFTCI

CDFTCI
       Initiates a constrained DFT-configuration interaction calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a CDFT-CI Calculation FALSE No CDFT-CI
RECOMMENDATION:
       Set to TRUE if a CDFT-CI calculation is desired.

CDFT_BECKE_POP

CDFT_BECKE_POP
       Whether the calculation should print the Becke atomic charges at convergence
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Print populations FALSE Do not print them
RECOMMENDATION:
       Use the default. Note that the Mulliken populations printed at the end of an SCF run will not typically add up to the prescribed constraint value. Only the Becke populations are guaranteed to satisfy the user-specified constraints.

CDFT_LAMBDA_MODE

CDFT_LAMBDA_MODE
       Allows CDFT potentials to be specified directly, instead of being determined as Lagrange multipliers.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Standard CDFT calculations are used. TRUE Instead of specifying target charge and spin constraints, use the values from the input deck as the value of the Becke weight potential
RECOMMENDATION:
       Should usually be set to FALSE. Setting to TRUE can be useful to scan over different strengths of charge or spin localization, as convergence properties are improved compared to regular CDFT(-CI) calculations.

CDFT_MAXITER

CDFT_MAXITER
       Maximum number of iterations for converging the constraint.
TYPE:
       INTEGER
DEFAULT:
       20
OPTIONS:
       N A maximum of N microiterations will be attempted.
RECOMMENDATION:
       Default value is expected to be sufficient in most situations.

CDFT_POP

CDFT_POP
       Sets the charge partitioning scheme for cDFT or cDFT-CI jobs.
TYPE:
       STRING
DEFAULT:
       BECKE
OPTIONS:
       BECKE Linear combination of atomic Becke functions FBH Fragment-based Hirshfeld partition
RECOMMENDATION:
       None

CDFT_POSTDIIS

CDFT_POSTDIIS
       Controls whether the constraint is enforced after DIIS extrapolation.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Enforce constraint after DIIS FALSE Do not enforce constraint after DIIS
RECOMMENDATION:
       Use the default unless convergence problems arise, in which case it may be beneficial to experiment with setting CDFT_POSTDIIS to FALSE. With this option set to TRUE, energies should be variational after the first iteration.

CDFT_PREDIIS

CDFT_PREDIIS
       Controls whether the constraint is enforced before DIIS extrapolation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Enforce constraint before DIIS FALSE Do not enforce constraint before DIIS
RECOMMENDATION:
       Use the default unless convergence problems arise, in which case it may be beneficial to experiment with setting CDFT_PREDIIS to TRUE. Note that it is possible to enforce the constraint both before and after DIIS by setting both CDFT_PREDIIS and CDFT_POSTDIIS to TRUE.

CDFT_PRINT

CDFT_PRINT
       Whether detailed information about CDFT iterations should be printed in the output file.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Print detailed information. FALSE Do not print detailed information.
RECOMMENDATION:
       Use the default and invoke additional printing for troubleshooting.

CDFT_THRESH

CDFT_THRESH
       Threshold that determines how tightly the constraint must be satisfied.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       N Constraint is satisfied to within 10-N.
RECOMMENDATION:
       Default value is set to match SCF_CONVERGENCE. Use the default unless problems occur.

CDFT

CDFT
       Initiates a constrained DFT calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a Constrained DFT Calculation FALSE No Density Constraint
RECOMMENDATION:
       Set to TRUE if a Constrained DFT calculation is desired.

CD_ALGORITHM

CD_ALGORITHM
       Determines the algorithm for MP2 integral transformations.
TYPE:
       STRING
DEFAULT:
       Program determined.
OPTIONS:
       DIRECT Uses fully direct algorithm (energies only). SEMI_DIRECT Uses disk-based semi-direct algorithm. LOCAL_OCCUPIED Alternative energy algorithm (see 6.4.1).
RECOMMENDATION:
       Semi-direct is usually most efficient, and will normally be chosen by default.

CFMM_ORDER

CFMM_ORDER
       Controls the order of the multipole expansions in CFMM calculation.
TYPE:
       INTEGER
DEFAULT:
       15 For single point SCF accuracy 25 For tighter convergence (optimizations)
OPTIONS:
       n Use multipole expansions of order n
RECOMMENDATION:
       Use the default.

CHARGE_CHARGE_REPULSION

CHARGE_CHARGE_REPULSION
       The repulsive Coulomb interaction parameter for YinYang atoms.
TYPE:
       INTEGER
DEFAULT:
       550
OPTIONS:
       n Use Q = n×10-3
RECOMMENDATION:
       The repulsive Coulomb potential maintains bond lengths involving YinYang atoms with the potential V(r)=Q/r. The default is parameterized for carbon atoms.

CHELPG_DX

CHELPG_DX
       Sets the rectangular grid spacing for the traditional Cartesian ChElPG grid or the spacing between concentric Lebedev shells (when the variables CHELPG_HA and CHELPG_H are specified as well).
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       N Corresponding to a grid space of N/20, in Å.
RECOMMENDATION:
       Use the default, which corresponds to the “dense grid” of Breneman and Wiberg, 137 Breneman C. M., Wiberg K. B.
J. Comput. Chem.
(1990), 11, pp. 361.
Link
, unless the cost is prohibitive, in which case a larger value can be selected. Note that this default value is set with the Cartesian grid in mind and not the Lebedev grid. In the Lebedev case, a larger value can typically be used.

CHELPG_HA

CHELPG_HA
       Sets the Lebedev grid to use for non-hydrogen atoms.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       N Corresponding to a number of points in a Lebedev grid (see Section 5.5.2.
RECOMMENDATION:
       None.

CHELPG_HEAD

CHELPG_HEAD
       Sets the “head space” 137 Breneman C. M., Wiberg K. B.
J. Comput. Chem.
(1990), 11, pp. 361.
Link
(radial extent) of the ChElPG grid.

TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       N Corresponding to a head space of N/10, in Å.
RECOMMENDATION:
       Use the default, which is the value recommended by Breneman and Wiberg. 137 Breneman C. M., Wiberg K. B.
J. Comput. Chem.
(1990), 11, pp. 361.
Link

CHELPG_H

CHELPG_H
       Sets the Lebedev grid to use for hydrogen atoms.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       N Corresponding to a number of points in a Lebedev grid.
RECOMMENDATION:
       CHELPG_H must always be less than or equal to CHELPG_HA. If it is greater, it will automatically be set to the value of CHELPG_HA.

CHELPG

CHELPG
       Controls the calculation of CHELPG charges.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate ChElPG charges. TRUE Compute ChElPG charges.
RECOMMENDATION:
       Set to TRUE if desired. For large molecules, there is some overhead associated with computing ChElPG charges, especially if the number of grid points is large.

CHILD_MP_ORDERS

CHILD_MP_ORDERS
       The multipole orders included in the prepared FERFs. The last digit specifies how many multipoles to compute, and the digits in the front specify the multipole orders: 2: dipole (D); 3: quadrupole (Q); 4: octopole (O). Multipole order 1 is reserved for monopole FERFs which can be used to separate the effect of orbital contraction. 711 Levine D. S., Head-Gordon M.
J. Phys. Chem. Lett.
(2017), 8, pp. 1967.
Link

TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       21 D 232 DQ 2343 DQO
RECOMMENDATION:
       Use 232 (DQ) when FERF is needed.

CHILD_MP

CHILD_MP
       Compute FERFs for fragments and use them as the basis for SCFMI calculations.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not compute FERFs (use the full AO span of each fragment). TRUE Compute fragment FERFs.
RECOMMENDATION:
       Use FERFs to compute polarization energy when large basis sets are used. In an “EDA2" calculation, this $rem variable is set based on the given option automatically.

CHOLESKY_TOL

CHOLESKY_TOL
       Tolerance of Cholesky decomposition of two-electron integrals
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n Corresponds to a tolerance of 10-n
RECOMMENDATION:
       2 - qualitative calculations, 3 - appropriate for most cases, 4 - quantitative (error in total energy typically less than 1 μhartree)

CISTR_PRINT

CISTR_PRINT
       Controls level of output.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Minimal output.
OPTIONS:
       TRUE Increase output level.
RECOMMENDATION:
       None

CIS_AMPL_ANAL

CIS_AMPL_ANAL
       Perform additional analysis of CIS and TDDFT excitation amplitudes, including generation of natural transition orbitals, excited-state multipole moments, and Mulliken analysis of the excited state densities and particle/hole density matrices.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform additional amplitude analysis. FALSE Do not perform additional analysis.
RECOMMENDATION:
       None

CIS_AMPL_PRINT

CIS_AMPL_PRINT
       Sets the threshold for printing CIS and TDDFT excitation amplitudes.
TYPE:
       INTEGER
DEFAULT:
       15
OPTIONS:
       n Print if |xia| or |yia| is larger than 0.1×n.
RECOMMENDATION:
       Use the default unless you want to see more amplitudes.

CIS_CONVERGENCE

CIS_CONVERGENCE
       CIS is considered converged when error is less than 10-CIS_CONVERGENCE
TYPE:
       INTEGER
DEFAULT:
       6 CIS convergence threshold 10-6
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       None

CIS_DER_NUMSTATE

CIS_DER_NUMSTATE
       Determines among how many states we calculate nonadiabatic couplings. These states must be specified in the $derivative_coupling section.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not calculate nonadiabatic couplings. n Calculate n(n-1)/2 pairs of nonadiabatic couplings.
RECOMMENDATION:
       None.

CIS_DIABATH_DECOMPOSE

CIS_DIABATH_DECOMPOSE
       Decide whether or not to decompose the diabatic coupling into Coulomb, exchange, and one-electron terms.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not decompose the diabatic coupling.
OPTIONS:
       TRUE
RECOMMENDATION:
       These decompositions are most meaningful for electronic excitation transfer processes. Currently, available only for CIS, not for TDDFT diabatic states.

CIS_DYNAMIC_MEM

CIS_DYNAMIC_MEM
       Controls whether to use static or dynamic memory in CIS and TDDFT calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Partly use static memory TRUE Fully use dynamic memory
RECOMMENDATION:
       The default control requires static memory (MEM_STATIC) sufficient to hold an array whose size grows by 2×OV×Nroots at each CIS iteration, where Nroots is the number of unconverged roots ( CIS_N_ROOTS). For a large calculation, one has to specify a large value for MEM_STATIC, which is not recommended (see Chapter 2). Therefore, it is recommended to use dynamic memory for large calculations.

CIS_GUESS_DISK_TYPE

CIS_GUESS_DISK_TYPE
       Determines the type of guesses to be read from disk
TYPE:
       INTEGER
DEFAULT:
       Nil
OPTIONS:
       0 Read triplets only 1 Read triplets and singlets 2 Read singlets only
RECOMMENDATION:
       Must be specified if CIS_GUESS_DISK is TRUE.

CIS_GUESS_DISK

CIS_GUESS_DISK
       Read the CIS guess from disk (previous calculation).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Create a new guess. TRUE Read the guess from disk.
RECOMMENDATION:
       Requires a guess from previous calculation.

CIS_MOMENTS

CIS_MOMENTS
       Controls calculation of excited-state (CIS or TDDFT) multipole moments.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate excited-state moments. TRUE Calculate moments for each excited state.
RECOMMENDATION:
       Set to TRUE if excited-state moments are desired. (This is a trivial additional calculation.) The MULTIPOLE_ORDER controls how many multipole moments are printed.

CIS_MULLIKEN

CIS_MULLIKEN
       Controls Mulliken and Löwdin population analyses for excited-state particle and hole density matrices.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform particle/hole population analysis. TRUE Perform both Mulliken and Löwdin analysis of the particle and hole density matrices for each excited state.
RECOMMENDATION:
       Set to TRUE if desired. This represents a trivial additional calculation.

CIS_N_ROOTS

CIS_N_ROOTS
       Sets the number of excited state roots to find
TYPE:
       INTEGER
DEFAULT:
       0 Do not look for any excited states
OPTIONS:
       n n>0 Looks for n excited states
RECOMMENDATION:
       None

CIS_RELAXED_DENSITY

CIS_RELAXED_DENSITY
       Use the relaxed CIS density for attachment/detachment density analysis as well as for for the general excited-state analysis of Section 10.2.9.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use the relaxed CIS density in analysis. TRUE Use the relaxed CIS density in analysis.
RECOMMENDATION:
       None

CIS_S2_THRESH

CIS_S2_THRESH
       Determines whether a state is a singlet or triplet in unrestricted calculations.
TYPE:
       INTEGER
DEFAULT:
       120
OPTIONS:
       n Sets the S^2 threshold to n/100
RECOMMENDATION:
       For the default case, states with S^2>1.2 are treated as triplet states and other states are treated as singlets.

CIS_SINGLETS

CIS_SINGLETS
       Solve for singlet excited states (ignored for spin unrestricted systems)
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Solve for singlet states FALSE Do not solve for singlet states.
RECOMMENDATION:
       None

CIS_STATE_DERIV

CIS_STATE_DERIV
       Sets CIS state for excited state optimizations and vibrational analysis.
TYPE:
       INTEGER
DEFAULT:
       0 Does not select any of the excited states.
OPTIONS:
       n Select the nth state.
RECOMMENDATION:
       Check to see that the states do not change order during an optimization, due to state crossings.

CIS_TRIPLETS

CIS_TRIPLETS
       Solve for triplet excited states (ignored for spin unrestricted systems)
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Solve for triplet states FALSE Do not solve for triplet states.
RECOMMENDATION:
       None

CM5

CM5
       Controls running of CM5 population analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate CM5 populations. FALSE Do not calculate CM5 populations.
RECOMMENDATION:
       None

COMBINE_K

COMBINE_K
       Controls separate or combined builds for short-range and long-range K
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Build short-range and long-range K separately (twice as expensive as a global hybrid) TRUE (or 1) Build short-range and long-range K together ( as expensive as a global hybrid)
RECOMMENDATION:
       Most pre-defined range-separated hybrid functionals in Q-Chem use this feature by default. However, if a user-specified RSH is desired, it is necessary to manually turn this feature on.

COMPLEX_BASIS

COMPLEX_BASIS
       Defines the complex basis.
TYPE:
       STRING
DEFAULT:
       No default complex basis set
OPTIONS:
       Symbol Use a standard basis set ZBASIS_GENERAL, ZBASIS_GEN User-defined. As for BASIS ZBASIS_MIXED User-defined mixed basis
RECOMMENDATION:
       Consult Ref.  1272 White A. F., Head-Gordon M., McCurdy C. W.
J. Chem. Phys.
(2015), 142, pp. 054103.
Link
and the Basis Set Exchange.

COMPLEX_CCMAN

COMPLEX_CCMAN
       Requests complex-scaled or CAP-augmented CC/EOM calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Engage complex CC/EOM code.
RECOMMENDATION:
       Not available in CCMAN. Need to specify CAP strength or complex-scaling parameter in $complex_ccman section.

COMPLEX_MIX

COMPLEX_MIX
       Mix a certain percentage of the real part of the HOMO to the imaginary part of the LUMO.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0–100 The mix angle = πCOMPLEX_MIX/100.
RECOMMENDATION:
       It may help find the stable complex solution (similar idea as SCF_GUESS_MIX).

COMPLEX_THETA

COMPLEX_THETA
       Sets the value of θ in degrees for a calculation with complex basis functions.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n θ=n/10 (degrees)
RECOMMENDATION:
       Consult Ref.  1272 White A. F., Head-Gordon M., McCurdy C. W.
J. Chem. Phys.
(2015), 142, pp. 054103.
Link
. Usually calculations at several different values of θ (a “θ-trajectory”) should be performed.

COMPLEX

COMPLEX
       Run an SCF calculation with complex MOs using GEN_SCFMAN.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Use complex orbitals. FALSE Use real orbitals.
RECOMMENDATION:
       Set to TRUE if desired.

CORE_CHARACTER

CORE_CHARACTER
       Selects how the core orbitals are determined in the frozen-core approximation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use energy-based definition. 1-4 Use Mulliken-based definition (see Table 6.1 for details).
RECOMMENDATION:
       Use the default, unless performing calculations on molecules with heavy elements.

CORE_IONIZE

CORE_IONIZE
       Indicates how orbitals are specified for reduced excitation spaces.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 all valence orbitals are listed in $solute section 2 only hole(s) are specified all other occupations same as ground state
RECOMMENDATION:
       For MOM + TDDFT this specifies the input form of the $solute section. If set to 1 all occupied orbitals must be specified, 2 only the empty orbitals to ignore must be specified.

CORRELATION

CORRELATION
       Specifies the correlation level of theory handled by CCMAN/CCMAN2.
TYPE:
       STRING
DEFAULT:
       None No Correlation
OPTIONS:
       CCMP2 Regular MP2 handled by CCMAN/CCMAN2 MP3 CCMAN and CCMAN2 MP4SDQ CCMAN MP4 CCMAN CCD CCMAN and CCMAN2 CCD(2) CCMAN CCSD CCMAN and CCMAN2 CC2 CCMAN2 CCSD(T) CCMAN and CCMAN2 CCSD(2) CCMAN CCSD(fT) CCMAN and CCMAN2 CCSD(dT) CCMAN CCVB-SD CCMAN2 QCISD CCMAN and CCMAN2 QCISD(T) CCMAN and CCMAN2 OD CCMAN OD(T) CCMAN OD(2) CCMAN VOD CCMAN VOD(2) CCMAN QCCD CCMAN QCCD(T) CCMAN QCCD(2) CCMAN VQCCD CCMAN VQCCD(T) CCMAN VQCCD(2) CCMAN
RECOMMENDATION:
       Consult the literature for guidance.

CPSCF_NSEG

CPSCF_NSEG
       Controls the number of segments used to calculate the CPSCF equations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not solve the CPSCF equations in segments. n User-defined. Use n segments when solving the CPSCF equations.
RECOMMENDATION:
       Use the default.

CS_SCF_FINAL_PRINT

CS_SCF_FINAL_PRINT
       Controls level of output from CAP-SCF procedure.
TYPE:
       INTEGER
DEFAULT:
       0 No extra print out.
OPTIONS:
       1 Print direct breakdown of CAP-SCF energy. 2 Print breakdown of CAP-SCF energy based on the complex coefficient matrix. Also required if the options below are requested. 3 Level 2 plus diagonal elements of complex orbital energy matrix, F. Triggered by Level 2. 4 Level 2 plus diagonal elements of complex kinetic energy matrix, T. Triggered by Level 2 5 Level 2 plus diagonal elements of complex electron-nuclear Coulomb potential energy matrix, V. Triggered by Level 2. 6 Level 2 plus diagonal elements of CAP matrix, W. Triggered by Level 2. 7 Level 2 plus diagonal elements of total complex one-electron energy matrix, 𝐓+𝐕+𝐖. Triggered by Level 2. 8 Level 2 plus diagonal elements of total complex electronic energy matrix, 𝐓+𝐕+𝐖+𝐅. Triggered by Level 2. 9 Level 2 to 8. Triggered by Level 2.
RECOMMENDATION:
       Level 1 is usually enough. Values for this rem variable are transformed first into a set of distinct values; thus, for example, ‘1111’ is equivalent to ‘1’ and ‘28224’ is equivalent to ‘248’. To request Levels 3-9, please remember to request Level 2 as well.

CS_STRICT

CS_STRICT
       Determines Mulliken charges, multipole moments and complex orbital energies for CAP-HF calculations by reading, when applicable, complex density matrix or complex molecular orbital coefficient file
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE determine Mulliken charges, multipole moments and complex orbital energies for CAP-HF calculations by reading – when applicable – the complex density matrix or complex molecular orbital coefficient file. FALSE Don’t read the complex density matrix or complex molecular orbital coefficient file when determining Mulliken charges, multipole moments and orbital energies for CAP-HF calculations.
RECOMMENDATION:
       Set to ‘TRUE’ for CAP-HF calculations.

CUBEFILE_STATE

CUBEFILE_STATE
       Determines which excited state is used to generate cube files
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n Generate cube files for the nth excited state
RECOMMENDATION:
       None

CUDA_RI-MP2

CUDA_RI-MP2
       Enables GPU implementation of RI-MP2
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE GPU-enabled MGEMM off TRUE GPU-enabled MGEMM on
RECOMMENDATION:
       Necessary to set to 1 in order to run GPU-enabled RI-MP2

CUTOCC

CUTOCC
       Specifies occupied orbital cutoff.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       0-200 CUTOFF = CUTOCC/100
RECOMMENDATION:
       None

CUTVIR

CUTVIR
       Specifies virtual orbital cutoff.
TYPE:
       INTEGER
DEFAULT:
       0 No truncation
OPTIONS:
       0-100 CUTOFF = CUTVIR/100
RECOMMENDATION:
       None

CVS_EE_SINGLETS

CVS_EE_SINGLETS
       Sets the number of singlet core-excited state roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any excited states.
OPTIONS:
       [i,j,k] Find i excited states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

CVS_EE_TRIPLETS

CVS_EE_TRIPLETS
       Sets the number of triplet core-excited state roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any excited states.
OPTIONS:
       [i,j,k] Find i excited states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

CVS_EOM_PRECONV_SINGLES

CVS_EOM_PRECONV_SINGLES
       When not zero, singly excited vectors are converged prior to a full excited states calculation (CVS states only). Sets the maximum number of iterations for pre-converging procedure.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 do not pre-converge 1 pre-converge singles
RECOMMENDATION:
       Sometimes helps with problematic convergence.

CVS_EOM_SHIFT

CVS_EOM_SHIFT
       Specifies energy shift in CVS-EOM calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n corresponds to n×10-3 hartree shift (i.e., 11000 = 11 hartree); solve for eigenstates around this value.
RECOMMENDATION:
       Improves the stability of the calculations.

CVS_SF_STATES

CVS_SF_STATES
       Sets the number of core-level spin-flip target states roots to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any excited states.
OPTIONS:
       [i,j,k] Find i SF states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DALTON_MAXITER

DALTON_MAXITER
       Maximum number of iteration allowed for the Dalton solver for response equations.
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       n User-defined number of iterations.
RECOMMENDATION:
       Default is usually sufficient

DALTON_MAXSPACE

DALTON_MAXSPACE
       Specifies maximum number of vectors in the subspace for the Dalton solver for response equations.
TYPE:
       INTEGER
DEFAULT:
       200
OPTIONS:
       n Up to n vectors per root before the subspace is reset.
RECOMMENDATION:
       Larger values increase disk storage but accelerate and stabilize convergence.

DALTON_PRECOND_START

DALTON_PRECOND_START
       Specifies the iteration number in the Dalton procedure for response equations from which the preconditioner is applied to the residuals.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n User-defined iteration number.
RECOMMENDATION:
       Use default.

DALTON_XCONV

DALTON_XCONV
       Convergence criterion for the residuals (square norm) of the Dalton solver for response equations.
TYPE:
       INTEGER
DEFAULT:
       6 Corresponding to 10-6
OPTIONS:
       n Corresponding to 10-n convergence criterion.
RECOMMENDATION:
       Use the default in double precision. May reduce to 5 in single precision.

DC_DFT

DC_DFT
       Controls whether to use DC-DFT.
TYPE:
       Boolean
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do DC-DFT. TRUE Iterate the density to self-consistency at the Hartree-Fock level and then perform evaluate EDFT[ρHF] using the functional specified with METHOD.
RECOMMENDATION:
       Use if desired. Analytic gradients are available but are a serial bottleneck in the present implementation.

DEA_AA_STATES

DEA_AA_STATES
       Sets the number of MS=1 DEA roots (two α electrons) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA MS=1 transitions.
OPTIONS:
       [i,j,k] Find i DEA αα states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DEA_AB_STATES

DEA_AB_STATES
       Sets the number of MS=0 DEA roots (one α and one β electron) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA MS=0 transitions.
OPTIONS:
       [i,j,k] Find i DEA αβ states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DEA_BB_STATES

DEA_BB_STATES
       Sets the number of MS=-1 DEA roots (two β electrons) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA MS=-1 transitions.
OPTIONS:
       [i,j,k] Find i DEA ββ states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DEA_SINGLETS

DEA_SINGLETS
       Sets the number of singlet DEA roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any singlet DEA states.
OPTIONS:
       [i,j,k] Find i DEA singlet states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DEA_STATES

DEA_STATES
       Sets the number of DEA roots to find. For closed-shell reference, defaults into DEA_SINGLETS. For open-shell references, specifies all low-lying states.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA states.
OPTIONS:
       [i,j,k] Find i DIP states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DEA_TRIPLETS

DEA_TRIPLETS
       Sets the number of triplet DEA roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA triplet states.
OPTIONS:
       [i,j,k] Find i DEA triplet states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DELTA_GRADIENT_SCALE

DELTA_GRADIENT_SCALE
       Scales the gradient of Δ by N/100, which can be useful for cases with troublesome convergence by reducing step size.
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       N
RECOMMENDATION:
       Use default. For problematic cases, N=50, 25, 10 or even N=1 could be useful.

DEUTERATE

DEUTERATE
       Requests that all hydrogen atoms be replaces with deuterium.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not replace hydrogens.
OPTIONS:
       TRUE Replace hydrogens with deuterium.
RECOMMENDATION:
       Replacing hydrogen atoms reduces the fastest vibrational frequencies by a factor of 1.4, which allow for a larger fictitious mass and time step in ELMD calculations. There is no reason to replace hydrogens in BOMD calculations.

DFPT_EXCHANGE

DFPT_EXCHANGE
       Specifies the secondary functional in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.

DFPT_XC_GRID

DFPT_XC_GRID
       Specifies the secondary grid in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.

DFTVDW_ALPHA1

DFTVDW_ALPHA1
       Parameter in XDM calculation with higher-order terms
TYPE:
       INTEGER
DEFAULT:
       83
OPTIONS:
       10-1000
RECOMMENDATION:
       None

DFTVDW_ALPHA2

DFTVDW_ALPHA2
       Parameter in XDM calculation with higher-order terms.
TYPE:
       INTEGER
DEFAULT:
       155
OPTIONS:
       10-1000
RECOMMENDATION:
       None

DFTVDW_JOBNUMBER

DFTVDW_JOBNUMBER
       Basic vdW job control
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not apply the XDM scheme. 1 Add vdW as energy/gradient correction to SCF. 2 Add vDW as a DFT functional and do full SCF (this option only works with XDM6).
RECOMMENDATION:
       None

DFTVDW_KAI

DFTVDW_KAI
       Damping factor k for C6-only damping function
TYPE:
       INTEGER
DEFAULT:
       800
OPTIONS:
       10–1000
RECOMMENDATION:
       None

DFTVDW_METHOD

DFTVDW_METHOD
       Choose the damping function used in XDM
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Use Becke’s damping function including C6 term only. 2 Use Becke’s damping function with higher-order (C8 and C10) terms.
RECOMMENDATION:
       None

DFTVDW_MOL1NATOMS

DFTVDW_MOL1NATOMS
       The number of atoms in the first monomer in dimer calculation
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0–Natoms
RECOMMENDATION:
       None

DFTVDW_PRINT

DFTVDW_PRINT
       Printing control for VDW code
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 No printing. 1 Minimum printing (default) 2 Debug printing
RECOMMENDATION:
       None

DFTVDW_USE_ELE_DRV

DFTVDW_USE_ELE_DRV
       Specify whether to add the gradient correction to the XDM energy. only valid with Becke’s C6 damping function using the interpolated BR89 model.
TYPE:
       LOGICAL
DEFAULT:
       1
OPTIONS:
       1 Use density correction when applicable. 0 Do not use this correction (for debugging purposes).
RECOMMENDATION:
       None

DFT_C

DFT_C
       Controls whether the DFT-C empirical BSSE correction should be added.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Do not apply the DFT-C correction TRUE (or 1) Apply the DFT-C correction
RECOMMENDATION:
       NONE

DFT_D3_3BODY

DFT_D3_3BODY
       Controls whether the three-body interaction in Grimme’s DFT-D3 method should be applied (see Eq. (14) in Ref.  417 Grimme S. et al.
J. Chem. Phys.
(2010), 132, pp. 154104.
Link
).

TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Do not apply the three-body interaction term TRUE Apply the three-body interaction term
RECOMMENDATION:
       NONE

DFT_D3_A1

DFT_D3_A1
       The nonlinear parameter α1 in Eqs. (5.29), (5.30), (5.31), and (5.32). Used in DFT-D3(BJ), DFT-D3(CSO), DFT-D3M(0), DFT-D3M(BJ), and DFT-D3(op).
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to α1=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_A2

DFT_D3_A2
       The nonlinear parameter α2 in Eqs. (5.29) and (5.32). Used in DFT-D3(BJ), DFT-D3M(BJ), and DFT-D3(op).
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to α2=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_POWER

DFT_D3_POWER
       The nonlinear parameter β6 in Eq. (5.32). Used in DFT-D3(op). Must be greater than or equal to 6 to avoid divergence.
TYPE:
       INTEGER
DEFAULT:
       600000
OPTIONS:
       n Corresponding to β6=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_RS6

DFT_D3_RS6
       The nonlinear parameter sr,6 in Eqs. (5.28) and Eq. (5.31). Used in DFT-D3(0) and DFT-D3M(0).
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to sr,6=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_RS8

DFT_D3_RS8
       The nonlinear parameter sr,8 in Eqs. (5.28) and Eq. (5.31). Used in DFT-D3(0) and DFT-D3M(0).
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to sr,8=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_S6

DFT_D3_S6
       The linear parameter s6 in eq. (5.27). Used in all forms of DFT-D3.
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to s6=n/100000.
RECOMMENDATION:
       NONE

DFT_D3_S8

DFT_D3_S8
       The linear parameter s8 in Eq. (5.27). Used in DFT-D3(0), DFT-D3(BJ), DFT-D3M(0), DFT-D3M(BJ), and DFT-D3(op).
TYPE:
       INTEGER
DEFAULT:
       100000
OPTIONS:
       n Corresponding to s8=n/100000.
RECOMMENDATION:
       NONE

DFT_D4_A1

DFT_D4_A1
       The nonlinear parameter α1. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to α1=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_A2

DFT_D4_A2
       The nonlinear parameter α2. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to α2=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_GA

DFT_D4_GA
       Charge scaling
TYPE:
       INTEGER
DEFAULT:
       300000000
OPTIONS:
       n Corresponding to ga=n/100000000.
RECOMMENDATION:
       Use default

DFT_D4_GC

DFT_D4_GC
       Charge scaling
TYPE:
       INTEGER
DEFAULT:
       200000000
OPTIONS:
       n Corresponding to gc=n/100000000.
RECOMMENDATION:
       Use default

DFT_D4_S10

DFT_D4_S10
       The linear parameter s10. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to s10=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_S6

DFT_D4_S6
       The linear parameter s6. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to s6=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_S8

DFT_D4_S8
       The linear parameter s8. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to s8=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_S9

DFT_D4_S9
       The linear parameter s9. Used in DFT-D4.
TYPE:
       INTEGER
DEFAULT:
       Optimized number for the specified functional
OPTIONS:
       n Corresponding to s9=n/100000000.
RECOMMENDATION:
       NONE

DFT_D4_WF

DFT_D4_WF
       Weighting factor for Gaussian weighting.
TYPE:
       INTEGER
DEFAULT:
       600000000
OPTIONS:
       n Corresponding to wf=n/100000000.
RECOMMENDATION:
       Use default

DFT_D_A

DFT_D_A
       Controls the strength of dispersion corrections in the Chai–Head-Gordon DFT-D scheme, Eq. (5.26).
TYPE:
       INTEGER
DEFAULT:
       600
OPTIONS:
       n Corresponding to a=n/100.
RECOMMENDATION:
       Use the default.

DFT_D

DFT_D
       Controls the empirical dispersion correction to be added to a DFT calculation.
TYPE:
       LOGICAL
DEFAULT:
       None
OPTIONS:
       FALSE (or 0) Do not apply the DFT-D2, DFT-CHG, or DFT-D3 scheme EMPIRICAL_GRIMME DFT-D2 dispersion correction from Grimme 424 Grimme S.
J. Comput. Chem.
(2006), 27, pp. 1787.
Link
EMPIRICAL_CHG DFT-CHG dispersion correction from Chai and Head-Gordon 191 Chai J.-D., Head-Gordon M.
Phys. Chem. Chem. Phys.
(2008), 10, pp. 6615.
Link
EMPIRICAL_GRIMME3 DFT-D3(0) dispersion correction from Grimme (deprecated as of Q-Chem 5.0) D3_ZERO DFT-D3(0) dispersion correction from Grimme et al. 417 Grimme S. et al.
J. Chem. Phys.
(2010), 132, pp. 154104.
Link
D3_BJ DFT-D3(BJ) dispersion correction from Grimme et al. 419 Grimme S., Ehrlich S., Goerigk L.
J. Comput. Chem.
(2011), 32, pp. 1456.
Link
D3_CSO DFT-D3(CSO) dispersion correction from Schröder et al. 1068 Schröder H., Creon A., Schwabe T.
J. Chem. Theory Comput.
(2015), 11, pp. 3163.
Link
D3_ZEROM DFT-D3M(0) dispersion correction from Smith et al. 1116 Smith D. G. et al.
J. Phys. Chem. Lett.
(2016), 7, pp. 2197.
Link
D3_BJM DFT-D3M(BJ) dispersion correction from Smith et al. 1116 Smith D. G. et al.
J. Phys. Chem. Lett.
(2016), 7, pp. 2197.
Link
D3_OP DFT-D3(op) dispersion correction from Witte et al. 1294 Witte J. et al.
J. Chem. Theory Comput.
(2017), 13, pp. 2043.
Link
D3 Automatically select the “best” available D3 dispersion correction D4 DFT-D4 dispersion correction from Caldeweyher et al. 152 Caldeweyher E., Bannwarth C., Grimme S.
J. Chem. Phys.
(2017), 147, pp. 034112.
Link
, 153 Caldeweyher E. et al.
J. Chem. Phys.
(2019), 150, pp. 154122.
Link
, 154 Caldeweyher E. et al.
Phys. Chem. Chem. Phys.
(2020), 22, pp. 8499.
Link

RECOMMENDATION:
       Use D4 if the specified functional is avialable. Currently, only a subset of functionals in DFT-D4 is supported. It includes B3LYP, B97, B1LYP, PBE0, PW6B95, M06L, M06, WB97, WB97X, CAMB3LYP, PBE02, PBE0DH, MPW1K, MPWB1K, B1B95, B1PW91, B2GPPLYP, B2PLYP, B3P86, B3PW91, O3LYP, REVPBE, REVPBE0, REVTPSS, REVTPSSH, SCAN, TPSS0, TPSSH, X3LYP, TPSS, BP86, BLYP, BPBE, MPW1PW91, MPW1LYP, PBE, RPBE, and PW91.

DH

DH
       Controls the application of DH-DFT scheme.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Do not apply the DH-DFT scheme TRUE (or 1) Apply DH-DFT scheme
RECOMMENDATION:
       NONE

DIIS_ERR_RMS

DIIS_ERR_RMS
       Changes the DIIS convergence metric from the maximum to the RMS error.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE, FALSE
RECOMMENDATION:
       Use the default, the maximum error provides a more reliable criterion.

DIIS_PRINT

DIIS_PRINT
       Controls the output from DIIS SCF optimization.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Minimal print out. 1 Chosen method and DIIS coefficients and solutions. 2 Level 1 plus changes in multipole moments. 3 Level 2 plus Multipole moments. 4 Level 3 plus extrapolated Fock matrices.
RECOMMENDATION:
       Use the default

DIIS_SEPARATE_ERRVEC

DIIS_SEPARATE_ERRVEC
       Control optimization of DIIS error vector in unrestricted calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Use a combined α and β error vector.
OPTIONS:
       FALSE Use a combined α and β error vector. TRUE Use separate error vectors for the α and β spaces.
RECOMMENDATION:
       When using DIIS in Q-Chem a convenient optimization for unrestricted calculations is to sum the α and β error vectors into a single vector which is used for extrapolation. This is often extremely effective, but in some pathological systems with symmetry breaking, can lead to false solutions being detected, where the α and β components of the error vector cancel exactly giving a zero DIIS error. While an extremely uncommon occurrence, if it is suspected, set DIIS_SEPARATE_ERRVEC = TRUE to check.

DIIS_SUBSPACE_SIZE

DIIS_SUBSPACE_SIZE
       Controls the size of the DIIS and/or RCA subspace during the SCF.
TYPE:
       INTEGER
DEFAULT:
       15
OPTIONS:
       User-defined
RECOMMENDATION:
       None

DIP_AA_STATES

DIP_AA_STATES
       Sets the number of MS=-1 DIP roots (remove two α electrons) to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP MS=-1 states.
OPTIONS:
       [i,j,k] Find i DIP states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIP_AB_STATES

DIP_AB_STATES
       Sets the number of MS=0 DIP roots (remove one α and one β electron) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP MS=0 states.
OPTIONS:
       [i,j,k] Find i DIP states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIP_BB_STATES

DIP_BB_STATES
       Sets the number of MS=+1 DIP roots (remove two β electrons) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP MS=+1 states.
OPTIONS:
       [i,j,k] Find i DIP states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIP_SINGLETS

DIP_SINGLETS
       Sets the number of singlet DIP roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any singlet DIP states.
OPTIONS:
       [i,j,k] Find i DIP singlet states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIP_STATES

DIP_STATES
       Sets the number of DIP roots to find. For closed-shell reference, defaults into DIP_SINGLETS. For open-shell references, specifies all low-lying states.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP states.
OPTIONS:
       [i,j,k] Find i DIP states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIP_TRIPLETS

DIP_TRIPLETS
       Sets the number of triplet DIP roots to find. Valid only for closed-shell references.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP triplet states.
OPTIONS:
       [i,j,k] Find i DIP triplet states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DIRECT_SCF

DIRECT_SCF
       Controls direct SCF.
TYPE:
       LOGICAL
DEFAULT:
       Determined by program.
OPTIONS:
       TRUE Forces direct SCF. FALSE Do not use direct SCF.
RECOMMENDATION:
       Use the default; direct SCF switches off in-core integrals.

DISP_FREE_C

DISP_FREE_C
       Specify the employed “dispersion-free" correlation functional.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       Correlation functionals supported by Q-Chem.
RECOMMENDATION:
       Put the appropriate correlation functional paired with the chosen exchange functional (e.g. put PBE if DISP_FREE_X is revPBE); put NONE if DISP_FREE_X is set to an exchange-correlation functional.

DISP_FREE_X

DISP_FREE_X
       Specify the employed “dispersion-free" exchange functional.
TYPE:
       STRING
DEFAULT:
       HF
OPTIONS:
       Exchange functionals (e.g. revPBE) or exchange-correlation functionals (e.g. B3LYP) supported by Q-Chem.
RECOMMENDATION:
       HF is recommended for hybrid (primary) functionals (e.g.ωB97X-V) and revPBE for semi-local ones (e.g.B97M-V). Other reasonable options (e.g. B3LYP for B3LYP-D3) can also be applied.

DOMODSANO

DOMODSANO
       Specifies whether to do modified Sano or the original one
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Does original Sano procedure (similar to GVBMAN). 1 Does an improved Sano procedure that’s more localized. 2 Does another variation of Sano.
RECOMMENDATION:
       1 is always better

DORAMAN

DORAMAN
       Controls calculation of Raman intensities. Requires JOBTYPE to be set to FREQ
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate Raman intensities. TRUE Do calculate Raman intensities.
RECOMMENDATION:
       None

DO_IBO

DO_IBO
       Enables IBO procedure
TYPE:
       BOOL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate IBOs TRUE Run the IBO procedure
RECOMMENDATION:
       None

DSF_STATES

DSF_STATES
       Sets the number of doubly spin-flipped target states roots to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DSF states.
OPTIONS:
       [i,j,k] Find i doubly spin-flipped states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

DUAL_BASIS_ENERGY

DUAL_BASIS_ENERGY
       Activates dual-basis SCF (HF or DFT) energy correction.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       Analytic first derivative available for HF and DFT (see JOBTYPE) Can be used in conjunction with MP2 or RI-MP2 See BASIS, BASIS2, BASISPROJTYPE
RECOMMENDATION:
       Use dual-basis to capture large-basis effects at smaller basis cost. Particularly useful with RI-MP2, in which HF often dominates. Use only proper subsets for small-basis calculation.

D_CPSCF_PERTNUM

D_CPSCF_PERTNUM
       Specifies whether to do the perturbations one at a time, or all together.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Perturbed densities to be calculated all together. 1 Perturbed densities to be calculated one at a time.
RECOMMENDATION:
       None

D_SCF_CONV_1

D_SCF_CONV_1
       Sets the convergence criterion for the level-1 iterations. This preconditions the density for the level-2 calculation, and does not include any two-electron integrals.
TYPE:
       INTEGER
DEFAULT:
       4 corresponding to a threshold of 10-4.
OPTIONS:
       n<10 Sets convergence threshold to 10-n.
RECOMMENDATION:
       The criterion for level-1 convergence must be less than or equal to the level-2 criterion, otherwise the D-CPSCF will not converge.

D_SCF_CONV_2

D_SCF_CONV_2
       Sets the convergence criterion for the level-2 iterations.
TYPE:
       INTEGER
DEFAULT:
       4 Corresponding to a threshold of 10-4.
OPTIONS:
       n<10 Sets convergence threshold to 10-n.
RECOMMENDATION:
       None

D_SCF_DIIS

D_SCF_DIIS
       Specifies the number of matrices to use in the DIIS extrapolation in the D-CPSCF.
TYPE:
       INTEGER
DEFAULT:
       11
OPTIONS:
       n n = 0 specifies no DIIS extrapolation is to be used.
RECOMMENDATION:
       Use the default.

D_SCF_MAX_1

D_SCF_MAX_1
       Sets the maximum number of level-1 iterations.
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       n User defined.
RECOMMENDATION:
       Use the default.

D_SCF_MAX_2

D_SCF_MAX_2
       Sets the maximum number of level-2 iterations.
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       n User defined.
RECOMMENDATION:
       Use the default.

EA_ALPHA

EA_ALPHA
       Sets the number of attached target states derived by attaching α electron (MS=12, default in EOM-EA).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any EA states.
OPTIONS:
       [i,j,k] Find i EA states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

EA_BETA

EA_BETA
       Sets the number of attached target states derived by attaching β electron (MS=12, EA-SF).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any EA states.
OPTIONS:
       [i,j,k] Find i EA states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

EA_STATES

EA_STATES
       Controls the number of electron-attached states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not perform an EA-ADC calculation
OPTIONS:
       n>0 Number of states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of electron-attached states in case of restricted calculations.

ECP

ECP
       Defines the effective core potential and associated basis set to be used
TYPE:
       STRING
DEFAULT:
       No ECP
OPTIONS:
       General, Gen User defined. ($ecp keyword required) Symbol Use standard ECPs discussed above.
RECOMMENDATION:
       ECPs are recommended for first row transition metals and heavier elements. Consult the reviews for more details.

EDA2

EDA2
       Switch on EDA2 and specify the option set number.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 Do not run through EDA2. 1 Frozen energy decomposition + nDQ-FERF polarization (the standard EDA2 option) 2 Frozen energy decomposition + (AO-block-based) ALMO polarization (old scheme with the addition of frozen decomposition) 3 Frozen energy decomposition + oDQ-FERF polarization (NOT commonly used) 4 Frozen wave function relaxation + Frozen energy decomposition + nDQ-FERF polarization (NOT commonly used) 5 Frozen energy decomposition + polMO polarization (NOT commonly used). 10 No preset. Completely controlled by user’s $rem input (for developers only)
RECOMMENDATION:
       Turn on EDA2 for Q-Chem’s ALMO-EDA jobs unless CTA with the old scheme is desired. Option 1 is recommended in general, especially when substantially large basis sets are employed. The original ALMO scheme (option 2) can be used when the employed basis set is of small or medium size (arguably no larger than augmented triple-ζ). The other options are rarely used for routine applications.

EDA_BSSE

EDA_BSSE
       Calculates the BSSE correction when performing the energy decomposition analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Set to TRUE unless a very large basis set is used.

EDA_CLS_DISP

EDA_CLS_DISP
       Compute the DISP contribution without performing the orthogonal decomposition, which will then be subtracted from the classical PAULI term.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use the DISP term computed with orthogonal decomposition (if available). TRUE Use the DISP term computed using undistorted monomer densities.
RECOMMENDATION:
       Set it to TRUE when orthogonal decomposition is not performed.

EDA_CLS_ELEC

EDA_CLS_ELEC
       Perform the classical decomposition of the frozen term.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE (automatically set to TRUE by EDA2 options 1–5)
OPTIONS:
       FALSE Do not compute the classical ELEC and PAULI terms. TRUE Perform the classical decomposition.
RECOMMENDATION:
       TRUE

EDA_CONTRACTION_ANAL

EDA_CONTRACTION_ANAL
       Perform analysis separating orbital contraction from the rest of POL.
TYPE:
       BOOLEAN
DEFAULT:
       0
OPTIONS:
       FALSE Do not perform contraction analysis. TRUE Perform contraction analysis.
RECOMMENDATION:
       No recommendation

EDA_COVP

EDA_COVP
       Perform COVP analysis when evaluating the RS or ARS charge-transfer correction. COVP analysis is currently implemented only for systems of two fragments.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Set to TRUE to perform COVP analysis in an EDA or SCF MI(RS) job.

EDA_PRINT_COVP

EDA_PRINT_COVP
       Replace the final MOs with the CVOP orbitals in the end of the run.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Set to TRUE to print COVP orbitals instead of conventional MOs.

EE_SINGLETS

EE_SINGLETS
       Controls the number of singlet excited states to calculate.
TYPE:
       INTEGER/ARRAY
DEFAULT:
       0 Do not perform an ADC calculation of singlet excited states
OPTIONS:
       n>0 Number of singlet states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of excited states in case of restricted calculations of singlet states. In unrestricted calculations it can also be used, if EE_STATES not set. Then, it has the same effect as setting EE_STATES.

EE_STATES

EE_STATES
       Controls the number of excited states to calculate.
TYPE:
       INTEGER/ARRAY
DEFAULT:
       0 Do not perform an ADC calculation
OPTIONS:
       n>0 Number of states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of excited states in case of unrestricted or open-shell calculations. In restricted calculations it can also be used, if neither EE_SINGLETS nor EE_TRIPLETS is given. Then, it has the same effect as setting EE_SINGLETS.

EE_TRIPLETS

EE_TRIPLETS
       Controls the number of triplet excited states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not perform an ADC calculation of triplet excited states
OPTIONS:
       n>0 Number of triplet states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of excited states in case of restricted calculations of triplet states.

EFP_COORD_XYZ

EFP_COORD_XYZ
       Use coordinates of three atoms instead of Euler angles to specify position and orientation of the fragments
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       None

EFP_DIRECT_POLARIZATION_DRIVER

EFP_DIRECT_POLARIZATION_DRIVER
       Use direct solver for EFP polarization
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       Direct polarization solver provides stable convergence of induced dipoles which may otherwise become problematic in case of closely lying or highly polar or charged fragments. The computational cost of direct polarization versus iterative polarization becomes higher for systems containing more than  10000 polarizable points.

EFP_DISP_DAMP

EFP_DISP_DAMP
       Controls fragment-fragment dispersion screening in EFP
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 switch off dispersion screening 1 use Tang-Toennies screening, with fixed parameter b=1.5 2 use overlap-based damping
RECOMMENDATION:
       None

EFP_DISP

EFP_DISP
       Controls fragment-fragment dispersion in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on dispersion FALSE switch off dispersion
RECOMMENDATION:
       None

EFP_ELEC_DAMP

EFP_ELEC_DAMP
       Controls fragment-fragment electrostatic screening in EFP
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 switch off electrostatic screening 1 use overlap-based damping correction 2 use exponential damping correction if SCREEN2 screening parameters are provided in the EFP potential
RECOMMENDATION:
       Overlap-based damping is recommended

EFP_ELEC

EFP_ELEC
       Controls fragment-fragment electrostatics in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on electrostatics FALSE switch off electrostatics
RECOMMENDATION:
       None

EFP_ENABLE_LINKS

EFP_ENABLE_LINKS
       Enable fragment links in EFP region
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       None

EFP_EXREP

EFP_EXREP
       Controls fragment-fragment exchange repulsion in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on exchange repulsion FALSE switch off exchange repulsion
RECOMMENDATION:
       None

EFP_FRAGMENTS_ONLY

EFP_FRAGMENTS_ONLY
       Specifies whether there is a QM part
TYPE:
       LOGICAL
DEFAULT:
       FALSE QM part is present
OPTIONS:
       TRUE Only MM part is present: all fragments are treated by EFP FALSE QM part is present: do QM/MM EFP calculation
RECOMMENDATION:
       None

EFP_INPUT

EFP_INPUT
       Specifies the format of EFP input
TYPE:
       LOGICAL
DEFAULT:
       FALSE Dummy atom (e.g., He) in $molecule section should be present
OPTIONS:
       TRUE A format without dummy atom in $molecule section FALSE A format with dummy atom in $molecule section
RECOMMENDATION:
       None

EFP_ORDER

EFP_ORDER
       Controls QM-EFP pairwise fragment energy decomposition analysis
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 the first step of energy decomposition is performed 2 the second step of energy decomposition is performed
RECOMMENDATION:
       The EFP_PAIRWISE keyword should be turned on to activate the energy decomposition analysis.

EFP_PAIRWISE

EFP_PAIRWISE
       Controls QM-EFP pairwise fragment energy decomposition analysis
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 energy decomposition is turned off 1 energy decomposition is turned on
RECOMMENDATION:
       None

EFP_POL_DAMP

EFP_POL_DAMP
       Controls fragment-fragment polarization screening in EFP
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 switch off polarization screening 1 use Tang-Toennies screening
RECOMMENDATION:
       None

EFP_POL

EFP_POL
       Controls fragment-fragment polarization in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on polarization FALSE switch off polarization
RECOMMENDATION:
       None

EFP_QM_DISP

EFP_QM_DISP
       Controls QM-EFP dispersion
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE switch on QM-EFP dispersion FALSE switch off QM-EFP dispersion
RECOMMENDATION:
       None

EFP_QM_ELEC_DAMP

EFP_QM_ELEC_DAMP
       Controls QM-EFP electrostatics screening in EFP
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 switch off electrostatic screening 1 use QM-EFP electrostatic damping if SCREEN screening parameters are provided in the EFP potential
RECOMMENDATION:
       None

EFP_QM_ELEC

EFP_QM_ELEC
       Controls QM-EFP electrostatics
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on QM-EFP electrostatics FALSE switch off QM-EFP electrostatics
RECOMMENDATION:
       None

EFP_QM_EXREP

EFP_QM_EXREP
       Controls QM-EFP exchange-repulsion
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE switch on QM-EFP exchange-repulsion FALSE switch off QM-EFP exchange-repulsion
RECOMMENDATION:
       None

EFP_QM_POL

EFP_QM_POL
       Controls QM-EFP polarization
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on QM-EFP polarization FALSE switch off QM-EFP polarization
RECOMMENDATION:
       None

EFP

EFP
       Specifies that EFP calculation is requested
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       The keyword should be present if excited state calculation is requested

EMBEDMAN

EMBEDMAN
       Turns density embedding on.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use density embedding. 1 Turn on density embedding.
RECOMMENDATION:
       Use EMBEDMAN for QM/QM density embedded calculations.

EMBED_MU

EMBED_MU
       Specifies exponent value of projection operator scaling factor, μ [Eqs. (11.119) and (11.121)].
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       n μ=10n.
RECOMMENDATION:
       Values of 2 - 7 are recommended. A higher value of μ leads to better orthogonality of the fragment MOs but μ>107 introduces numerical noise. μ<102 results in non-additive terms becoming too large. Energy corrections are fairly insensitive to changes in μ within the range of 102-107.

EMBED_THEORY

EMBED_THEORY
       Specifies post-DFT method performed on fragment one.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No post HF method, only DFT on fragment one. 1 Perform CCSD(T) calculation on fragment one. 2 Perform MP2 calculation on fragment one.
RECOMMENDATION:
       This should be 1 or 2 for the high-level QM calculation of fragment 1-in-2, and 0 for fragment 2-in-1 low-level QM calculation.

EMBED_THRESH

EMBED_THRESH
       Specifies threshold cutoff for AO contribution used to determine which MOs belong to which fragments
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       n Threshold =n/1000
RECOMMENDATION:
       Acceptable values range from 0 to 1000. Should only need to be tuned for non-highly localized MOs

EOM_CORR

EOM_CORR
       Specifies the correlation level.
TYPE:
       STRING
DEFAULT:
       None No correction will be computed
OPTIONS:
       SD(DT) EOM-CCSD(dT), available for EE, SF, and IP SD(FT) EOM-CCSD(fT), available for EE, SF, IP, and EA SD(ST) EOM-CCSD(sT), available for IP
RECOMMENDATION:
       None

EOM_DAVIDSON_CONVERGENCE

EOM_DAVIDSON_CONVERGENCE
       Convergence criterion for the RMS residuals (square of the norm) of excited-state vectors.
TYPE:
       INTEGER
DEFAULT:
       5 Corresponding to 10-5
OPTIONS:
       n Corresponding to 10-n convergence criterion
RECOMMENDATION:
       Use the default. Normally this value be the same as EOM_DAVIDSON_THRESHOLD.

EOM_DAVIDSON_MAXVECTORS

EOM_DAVIDSON_MAXVECTORS
       Specifies maximum number of vectors in the subspace for the Davidson diagonalization.
TYPE:
       INTEGER
DEFAULT:
       60
OPTIONS:
       n Up to n vectors per root before the subspace is reset
RECOMMENDATION:
       Larger values increase disk storage but accelerate and stabilize convergence.

EOM_DAVIDSON_MAX_ITER

EOM_DAVIDSON_MAX_ITER
       Maximum number of iteration allowed for Davidson diagonalization procedure.
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       n User-defined number of iterations
RECOMMENDATION:
       Default is usually sufficient

EOM_DAVIDSON_THRESHOLD

EOM_DAVIDSON_THRESHOLD
       Specifies threshold for including a new expansion vector in the iterative Davidson diagonalization. Their norm must be above this threshold.
TYPE:
       INTEGER
DEFAULT:
       00103 Corresponding to 0.00001
OPTIONS:
       abcde Integer code is mapped to abc×10-(de+2), i.e., 02505->2.5×10-6
RECOMMENDATION:
       Use the default unless converge problems are encountered. Should normally be set to the same values as EOM_DAVIDSON_CONVERGENCE, if convergence problems arise try setting to a value slightly larger than EOM_DAVIDSON_CONVERGENCE.

EOM_EA_ALPHA

EOM_EA_ALPHA
       Controls the number of α-electron-attached states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not compute α-electron-attached states
OPTIONS:
       n>0 Number of α-electron-attached states to calculate for each irrep or [n1,n2,] Compute n1 α-electron-attached states for the first irrep, n2 α-electron-attached states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of α-electron-attached states in case of unrestricted or open-shell calculations.

EOM_EA_BETA

EOM_EA_BETA
       Controls the number of β-electron-attached states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not compute β-electron-attached states
OPTIONS:
       n>0 Number of β-electron-attached states to calculate for each irrep or [n1,n2,] Compute n1 β-electron-attached states for the first irrep, n2 β-electron-attached states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of β-electron-attached states in case of unrestricted or open-shell calculations.

EOM_FAKE_IPEA

EOM_FAKE_IPEA
       If TRUE, calculates fake EOM-IP or EOM-EA energies and properties using the diffuse orbital trick. Default for EOM-EA and Dyson orbital calculations in CCMAN.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (use proper EOM-IP code)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       None. This feature only works for CCMAN.

EOM_IPEA_FILTER

EOM_IPEA_FILTER
       If TRUE, filters the EOM-IP/EA amplitudes obtained using the diffuse orbital implementation (see EOM_FAKE_IPEA). Helps with convergence.
TYPE:
       LOGICAL
DEFAULT:
       FALSE (EOM-IP or EOM-EA amplitudes will not be filtered)
OPTIONS:
       FALSE, TRUE
RECOMMENDATION:
       None

EOM_IP_ALPHA

EOM_IP_ALPHA
       Controls the number of α-ionized states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not compute α-ionized states
OPTIONS:
       n>0 Number of α-ionized states to calculate for each irrep or [n1,n2,] Compute n1 α-ionized states for the first irrep, n2 α-ionized states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of α-ionized states in case of unrestricted or open-shell calculations.

EOM_IP_BETA

EOM_IP_BETA
       Controls the number of β-ionized states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not compute β-ionized states
OPTIONS:
       n>0 Number of β-ionized states to calculate for each irrep or [n1,n2,] Compute n1 β-ionized states for the first irrep, n2 β-ionized states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of β-ionized states in case of unrestricted or open-shell calculations.

EOM_NGUESS_DOUBLES

EOM_NGUESS_DOUBLES
       Specifies number of excited state guess vectors which are double excitations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Include n guess vectors that are double excitations
RECOMMENDATION:
       This should be set to the expected number of doubly excited states, otherwise they may not be found.

EOM_NGUESS_SINGLES

EOM_NGUESS_SINGLES
       Specifies number of excited state guess vectors that are single excitations.
TYPE:
       INTEGER
DEFAULT:
       Equal to the number of excited states requested
OPTIONS:
       n Include n guess vectors that are single excitations
RECOMMENDATION:
       Should be greater or equal than the number of excited states requested, unless .

EOM_POL

EOM_POL
       Specifies the approach for calculating the polarizability of the EOM-CCSD wave function.
TYPE:
       INTEGER
DEFAULT:
       0 (EOM-CCSD polarizability will not be calculated)
OPTIONS:
       1 (analytic-derivative or response-theory mixed symmetric-asymmetric approach) 2 (analytic-derivative or response-theory asymmetric approach) 3 (expectation-value approach with right response intermediates) 4 (expectation-value approach with left response intermediates)
RECOMMENDATION:
       EOM-CCSD polarizabilities are expensive since they require solving three/nine (for static) or six/eighteen (for dynamical) additional response equations. Do no request this property unless you need it.

EOM_PRECONV_DOUBLES

EOM_PRECONV_DOUBLES
       When not zero, doubly excited vectors are converged prior to a full excited states calculation. Sets the maximum number of iterations for pre-converging procedure
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not pre-converge N Perform N Davidson iterations pre-converging doubles.
RECOMMENDATION:
       Occasionally necessary to ensure a doubly excited state is found. Also used in DSF, DIP, and DEA calculations instead of EOM_PRECONV_SINGLES

EOM_PRECONV_SD

EOM_PRECONV_SD
       When not zero, EOM vectors are pre-converged prior to a full excited states calculation. Sets the maximum number of iterations for pre-converging procedure.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 do not pre-converge N perform N Davidson iterations pre-converging singles and doubles.
RECOMMENDATION:
       Occasionally necessary to ensure that all low-lying states are found. Also, very useful in EOM(2,3) calculations.

None

EOM_PRECONV_SINGLES

EOM_PRECONV_SINGLES
       When not zero, singly excited vectors are converged prior to a full excited states calculation. Sets the maximum number of iterations for pre-converging procedure.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 do not pre-converge 1 pre-converge singles
RECOMMENDATION:
       Sometimes helps with problematic convergence.

EOM_SHIFT

EOM_SHIFT
       Specifies energy shift in EOM calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n corresponds to n10-3 hartree shift (i.e., 11000 = 11 hartree); solve for eigenstates around this value.
RECOMMENDATION:
       Not available in CCMAN.

EOM_SINGLE_PREC

EOM_SINGLE_PREC
       Precision selection for EOM-CC/MP2 calculations. Available in CCMAN2 only.
TYPE:
       INTEGER
DEFAULT:
       0 double-precision calculation
OPTIONS:
       1 single-precision calculation 2 single-precision calculation is followed by double-precision clean-up iterations
RECOMMENDATION:
       Do not set too tight convergence criteria when use single precision

EOM_USER_GUESS

EOM_USER_GUESS
       Specifies if user-defined guess will be used in EOM calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Solve for a state that has maximum overlap with a trans-n specified in $eom_user_guess.
RECOMMENDATION:
       The orbitals are ordered by energy, as printed in the beginning of the CCMAN2 output. Not available in CCMAN.

EPAO_ITERATE

EPAO_ITERATE
       Controls iterations for EPAO calculations (see PAO_METHOD).
TYPE:
       INTEGER
DEFAULT:
       0 Use non-iterated EPAOs based on atomic blocks of SPS.
OPTIONS:
       n Optimize the EPAOs for up to n iterations.
RECOMMENDATION:
       Use the default. For molecules that are not too large, one can test the sensitivity of the results to the type of minimal functions by the use of optimized EPAOs in which case a value of n=500 is reasonable.

EPAO_WEIGHTS

EPAO_WEIGHTS
       Controls algorithm and weights for EPAO calculations (see PAO_METHOD).
TYPE:
       INTEGER
DEFAULT:
       115 Standard weights, use 1st and 2nd order optimization
OPTIONS:
       15 Standard weights, with 1st order optimization only.
RECOMMENDATION:
       Use the default, unless convergence failure is encountered.

ERCALC

ERCALC
       Specifies how Edmiston-Ruedenberg localized orbitals are to be calculated
TYPE:
       INTEGER
DEFAULT:
       06000
OPTIONS:
       aabcd aa specifies the convergence threshold. If aa>3, the threshold is set to 10-aa. The default is 6. If aa=1, the calculation is aborted after the guess, allowing Pipek-Mezey orbitals to be extracted. b specifies the guess: 0 Boys localized orbitals. This is the default 1 Pipek-Mezey localized orbitals. c specifies restart options (if restarting from an ER calculation): 0 No restart. This is the default 1 Read in MOs from last ER calculation. 2 Read in MOs and RI integrals from last ER calculation. d specifies how to treat core orbitals 0 Do not perform ER localization. This is the default. 1 Localize core and valence together. 2 Do separate localizations on core and valence. 3 Localize only the valence electrons. 4 Use the $localize section.
RECOMMENDATION:
       ERCALC 1 will usually suffice, which uses threshold 10-6.

ER_CIS_NUMSTATE

ER_CIS_NUMSTATE
       Define how many states to mix with ER localized diabatization. These states must be specified in the $localized_diabatization section.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform ER localized diabatization.
OPTIONS:
       2 to N where N is the number of CIS states requested (CIS_N_ROOTS)
RECOMMENDATION:
       It is usually not wise to mix adiabatic states that are separated by more than a few eV or a typical reorganization energy in solvent.

ESP_CHARGES

ESP_CHARGES
       Controls the calculations of Merz-Kollman ESP-derived charges.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       1 Use Lebedev grid points around each atom. 2 Use spherical harmonics grid points around each atom.
RECOMMENDATION:
       NONE

ESP_EFIELD

ESP_EFIELD
       Triggers the calculation of the electrostatic potential (ESP) and/or the electric field at the positions of the MM charges.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Computes ESP only. 1 Computes ESP and electric field. 2 Computes electric field only.
RECOMMENDATION:
       None.

ESP_GRID

ESP_GRID
       Controls evaluation of the electrostatic potential on a grid of points. If enabled, the output is in an ASCII file, plot.esp, in the format x,y,z,ϕ(x,y,z) for each point, where ϕ is the ESP.
TYPE:
       INTEGER
DEFAULT:
       -4
OPTIONS:
       -1 read grid input via the $plots section of the input deck -2 same as the option -1, plus evaluate the ESP of the $external_charges -3 same as the option -1 but in connection with STATE_ANALYSIS = TRUE. This computes the ESP for all excited-state densities, transition densities, and electron/hole densities. -4 No ESP evaluation 0 Generate the ESP values at all nuclear positions +n read n grid points in bohr from the ASCII file ESPGrid
RECOMMENDATION:
       None

ESP_SURFACE_DENSITY

ESP_SURFACE_DENSITY
       Controls the spacing between grid points on vdW surfaces.
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       n Spacing of 0.001×n (in Å)
RECOMMENDATION:
       The default corresponds to 0.5 Å spacing.

ESP_TRANS

ESP_TRANS
       Controls the calculation of the electrostatic potential of the transition density
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE compute the electrostatic potential of the excited state transition density FALSE compute the electrostatic potential of the excited state electronic density
RECOMMENDATION:
       NONE

EXCHANGE

EXCHANGE
       Specifies the exchange functional (or most exchange-correlation functionals for backwards compatibility).
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use EXCHANGE = NAME, where NAME is either: 1) One of the exchange functionals listed in Section 5.3.3 2) One of the XC functionals listed in Section 5.3.5 that is not marked with an asterisk. 3) GEN, for a user-defined functional (see Section 5.3.7).
RECOMMENDATION:
       In general, consult the literature to guide your selection. Our recommendations are indicated in bold in Sections 5.3.5 and  5.3.3.

FAST_XAS

FAST_XAS
       Controls whether fast TDDFT for core excitations is used.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Normal TDDFT calculation.
OPTIONS:
       TRUE Use fast TDDFT.
RECOMMENDATION:
       None

FAST_XC

FAST_XC
       Controls direct variable thresholds to accelerate exchange-correlation (XC) in DFT.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Turn FAST_XC on. FALSE Do not use FAST_XC.
RECOMMENDATION:
       Caution: FAST_XC improves the speed of a DFT calculation, but may occasionally cause the SCF calculation to diverge.

FDE

FDE
       Turns density embedding on.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Perform an FDET calculation. False Don’t perform FDET calculation.
RECOMMENDATION:
       Set the $rem variable FDE to TRUE to start a FDET calculation.

FDIFF_DER

FDIFF_DER
       Controls what types of information are used to compute higher derivatives. The default uses a combination of energy, gradient and Hessian information, which makes the force field calculation faster.
TYPE:
       INTEGER
DEFAULT:
       3 for jobs where analytical 2nd derivatives are available. 0 for jobs with ECP.
OPTIONS:
       0 Use energy information only. 1 Use gradient information only. 2 Use Hessian information only. 3 Use energy, gradient, and Hessian information.
RECOMMENDATION:
       When the molecule is larger than benzene with small basis set, FDIFF_DER = 2 may be faster. Note that FDIFF_DER will be set lower if analytic derivatives of the requested order are not available. Please refers to IDERIV.

FDIFF_STEPSIZE_QFF

FDIFF_STEPSIZE_QFF
       Displacement used for calculating third and fourth derivatives by finite difference.
TYPE:
       INTEGER
DEFAULT:
       5291 Corresponding to 0.1 bohr. For calculating third and fourth derivatives.
OPTIONS:
       n Use a step size of n×10-5.
RECOMMENDATION:
       Use the default, unless the potential surface is very flat, in which case a larger value should be used.

FDIFF_STEPSIZE

FDIFF_STEPSIZE
       Displacement used for calculating derivatives by finite difference.
TYPE:
       INTEGER
DEFAULT:
       100 Corresponding to 0.001 Å. For calculating second derivatives.
OPTIONS:
       n Use a step size of n×10-5.
RECOMMENDATION:
       Use the default except in cases where the potential surface is very flat, in which case a larger value should be used. See FDIFF_STEPSIZE_QFF for third and fourth derivatives.

FD_MAT_VEC_PROD

FD_MAT_VEC_PROD
       Compute Hessian-vector product using the finite difference technique.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE (TRUE when the employed functional contains non-local correlation (except VV10))
OPTIONS:
       FALSE Compute Hessian-vector product analytically. TRUE Use finite difference to compute Hessian-vector product.
RECOMMENDATION:
       Set it to TRUE when analytical Hessian is not available. Note:  For simple R and USCF calculations, it can always be set to FALSE, which indicates that only the NLC part will be computed with finite difference (if its analytic orbital hessian is unavailable).

FEFP_EFP

FEFP_EFP
       Specifies that fEFP_EFP calculation is requested to compute the total interaction energies between a ligand (the last fragment in the $efp_fragments section) and the protein (represented by fEFP)
TYPE:
       STRING
DEFAULT:
       OFF
OPTIONS:
       OFF disables fEFP LA enables fEFP with the Link Atom (HLA or CLA) scheme (only electrostatics and polarization) MFCC enables fEFP with MFCC (only electrostatics)
RECOMMENDATION:
       The keyword should be invoked if EFP/fEFP is requested (interaction energy calculations). This keyword has to be employed with EFP_FRAGMENT_ONLY = TRUE. To switch on/off electrostatics or polarzation interactions, the usual EFP controls are employed.

FEFP_QM

FEFP_QM
       Specifies that fEFP_QM calculation is requested to perform a QM/fEFPcompute computation. The fEFP part is a fractionated macromolecule.
TYPE:
       STRING
DEFAULT:
       OFF
OPTIONS:
       OFF disables fEFP_QM and performs a QM/EFP calculation LA enables fEFP_QM with the Link Atom scheme
RECOMMENDATION:
       The keyword should be invoked if QM/fEFP is requested. This keyword has to be employed with efp_fragment_only false. Only electrostatics is available.

FOA_FUNDGAP

FOA_FUNDGAP
       Compute the frozen-orbital approximation of the fundamental gap.
TYPE:
       Boolean
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not compute FOA derivative discontinuity and fundamental gap. TRUE Compute and print FOA fundamental gap information. Implies KS_GAP_PRINT.
RECOMMENDATION:
       Use in conjunction with KS_GAP_UNIT if true.

FOCK_EXTRAP_ORDER

FOCK_EXTRAP_ORDER
       Specifies the polynomial order N for Fock matrix extrapolation.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform Fock matrix extrapolation.
OPTIONS:
       N Extrapolate using an Nth-order polynomial (N>0).
RECOMMENDATION:
       None

FOCK_EXTRAP_POINTS

FOCK_EXTRAP_POINTS
       Specifies the number M of old Fock matrices that are retained for use in extrapolation.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform Fock matrix extrapolation.
OPTIONS:
       M Save M Fock matrices for use in extrapolation (M>N)
RECOMMENDATION:
       Higher-order extrapolations with more saved Fock matrices are faster and conserve energy better than low-order extrapolations, up to a point. In many cases, the scheme (N = 6, M = 12), in conjunction with SCF_CONVERGENCE = 6, is found to provide about a 50% savings in computational cost while still conserving energy.

FOLLOW_ENERGY

FOLLOW_ENERGY
       Adjusts the energy window for near states
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use dynamic thresholds, based on energy difference between steps. n Search over selected state Eest±n×10-6Eh.
RECOMMENDATION:
       Use a wider energy window to follow a state diabatically, smaller window to remain on the adiabatic state most of the time.

FOLLOW_OVERLAP

FOLLOW_OVERLAP
       Adjusts the threshold for states of similar character.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use dynamic thresholds, based on energy difference between steps. n Percentage overlap for previous step and current step.
RECOMMENDATION:
       Use a higher value to require states have higher degree of similarity to be considered the same (more often selected based on energy).

FON_E_THRESH

FON_E_THRESH
       DIIS error below which occupations will be kept constant.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       n freeze occupations below DIIS error of 10-n
RECOMMENDATION:
       This should be one or two numbers bigger than the desired SCF convergence threshold.

FON_NORB

FON_NORB
       Number of orbitals above and below the Fermi level that are allowed to have fractional occupancies.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       n number of active orbitals
RECOMMENDATION:
       The number of valence orbitals is a reasonable choice.

FON_T_END

FON_T_END
       Final electronic temperature for FON calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       Any desired final temperature.
RECOMMENDATION:
       Pick the temperature to either reproduce experimental conditions (e.g. room temperature) or as low as possible to approach zero-temperature.

FON_T_METHOD

FON_T_METHOD
       Selects cooling algorithm.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 temperature is scaled by a factor in each cycle 2 temperature is decreased by a constant number in each cycle
RECOMMENDATION:
       We have made slightly better experience with a constant cooling rate. However, choose constant temperature when in doubt.

FON_T_SCALE

FON_T_SCALE
       Determines the step size for the cooling.
TYPE:
       INTEGER
DEFAULT:
       90
OPTIONS:
       n temperature is scaled by 0.01n in each cycle (cooling method 1) n temperature is decreased by n K in each cycle (cooling method 2)
RECOMMENDATION:
       The cooling rate should be neither too slow nor too fast. Too slow may lead to final energies that are at undesirably high temperatures. Too fast may lead to convergence issues. Reasonable choices for methods 1 and 2 are 98 and 50, respectively. When in doubt, use constant temperature.

FON_T_START

FON_T_START
       Initial electronic temperature (in K) for FON calculation.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       Any desired initial temperature.
RECOMMENDATION:
       Pick the temperature to either reproduce experimental conditions (e.g. room temperature) or as low as possible to approach zero-temperature.

FORCE_FIELD

FORCE_FIELD
       Specifies the force field for MM energies in QM/MM calculations.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       AMBER99 AMBER99 force field CHARMM27 CHARMM27 force field OPLSAA OPLSAA force field
RECOMMENDATION:
       None.

FORCE_SYMMETRY_ON

FORCE_SYMMETRY_ON
       Overrides turning off symmetry in calculations using ghost atoms.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Turn symmetry off when using ghost atoms.
OPTIONS:
       TRUE Force symmetry. FALSE Do not use symmetry.
RECOMMENDATION:
       Use the default unless you know what you are doing.

FRACTIONAL_ELECTRON

FRACTIONAL_ELECTRON
       Add or subtract a fraction of an electron.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use an integer number of electrons. n Add n/1000 electrons to the system.
RECOMMENDATION:
       Use only if trying to generate E(N) plots. If n<0, a fraction of an electron is removed from the system.

FRAGMO_GUESS_MODE

FRAGMO_GUESS_MODE
       Decide what to do regarding the FRAGMO guess in the present job (for gen_scfman only)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Spawn fragment jobs sequentially and collect the results as the FRAGMO guess at the end. 1 Generate fragment inputs in folders “FrgX" under the scratch directory of the present job and then terminate. Users can then take advantage of a queuing system to run these jobs simultaneously using “FrgX" as their scratch folders (should be handled with scripting). 2 Read in the available fragment data.
RECOMMENDATION:
       Consider using “1" if the fragment calculations are evenly expensive. Use “2" when FRAGMO guess is pre-computed.

FRGM_LPCORR

FRGM_LPCORR
       Specifies a correction method performed after the locally-projected equations are converged.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       ARS Approximate Roothaan-step perturbative correction. RS Single Roothaan-step perturbative correction. EXACT_SCF Full SCF variational correction. ARS_EXACT_SCF Both ARS and EXACT_SCF in a single job. RS_EXACT_SCF Both RS and EXACT_SCF in a single job.
RECOMMENDATION:
       For large basis sets use ARS, use RS if ARS fails.

FRGM_METHOD

FRGM_METHOD
       Specifies a locally-projected method.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       STOLL Locally-projected SCF equations of Stoll are solved. GIA Locally-projected SCF equations of Gianinetti are solved. NOSCF_RS Single Roothaan-step correction to the FRAGMO initial guess. NOSCF_ARS Approximate single Roothaan-step correction to the FRAGMO initial guess. NOSCF_DRS Double Roothaan-step correction to the FRAGMO initial guess. NOSCF_RS_FOCK Non-converged SCF energy of the single Roothaan-step MOs.
RECOMMENDATION:
       STOLL and GIA are for variational optimization of the ALMOs. NOSCF options are for computationally fast corrections of the FRAGMO initial guess.

FRZ_GEOM

FRZ_GEOM
       Compute forces on the frozen PES.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not compute forces on the frozen PES. TRUE Compute forces on the frozen PES.
RECOMMENDATION:
       Set it to TRUE when optimized geometry or vibrational frequencies on the frozen PES are desired.

FRZ_ORTHO_DECOMP_CONV

FRZ_ORTHO_DECOMP_CONV
       Convergence criterion for the minimization problem that gives the orthogonal fragment densities.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n 10-n
RECOMMENDATION:
       Use the default unless tighter convergence is preferred.

FRZ_ORTHO_DECOMP

FRZ_ORTHO_DECOMP
       Perform the decomposition of frozen interaction energy based on the orthogonal decomposition of the 1PDM associated with the frozen wave function.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE (automatically set to TRUE by EDA2 options 1–5)
OPTIONS:
       FALSE Do not perform the orthogonal decomposition. TRUE Perform the frozen energy decomposition using orthogonal fragment densities.
RECOMMENDATION:
       Use default value automatically set by “EDA2". Note that users are allowed to turn off the orthogonal decomposition by setting FRZ_ORTHO_DECOMP to -1. Also, for calculations that involve ECPs, it is automatically set to FALSE since unreasonable results will be produced otherwise.

FSM_MODE

FSM_MODE
       Specifies the method of interpolation
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       1 Cartesian 2 LST
RECOMMENDATION:
       In most cases, LST is superior to Cartesian interpolation.

FSM_NGRAD

FSM_NGRAD
       Specifies the number of perpendicular gradient steps used to optimize each node
TYPE:
       INTEGER
DEFAULT:
       Undefined
OPTIONS:
       N Number of perpendicular gradients per node
RECOMMENDATION:
       Anything between 2 and 6 should work, where increasing the number is only needed for difficult reaction paths.

FSM_NNODE

FSM_NNODE
       Specifies the number of nodes along the string
TYPE:
       INTEGER
DEFAULT:
       Undefined
OPTIONS:
       N number of nodes in FSM calculation
RECOMMENDATION:
       N=15. Use 10 to 20 nodes for a typical calculation. Reaction paths that connect multiple elementary steps should be separated into individual elementary steps, and one FSM job run for each pair of intermediates. Use a higher number when the FSM is followed by an approximate-Hessian based transition state search (Section 9.3.3).

FSM_OPT_MODE

FSM_OPT_MODE
       Specifies the method of optimization
TYPE:
       INTEGER
DEFAULT:
       Undefined
OPTIONS:
       1 Conjugate gradients 2 Quasi-Newton method with BFGS Hessian update
RECOMMENDATION:
       The quasi-Newton method is more efficient when the number of nodes is high.

FSSH_CONTINUE

FSSH_CONTINUE
       Restart a FSSH calculation from a previous run, using the file 396.0. When this is enabled, the initial conditions of the surface hopping calculation will be set, including the correct wave function amplitudes, initial surface, and position/momentum moments (if AFSSH) from the final step of some prior calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Start fresh calculation. 1 Restart from previous run.
RECOMMENDATION:
       None

FSSH_INITIALSURFACE

FSSH_INITIALSURFACE
       Specifies the initial state in a surface hopping calculation.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n An integer between FSSH_LOWESTSURFACE and FSSH_LOWESTSURFACE + FSSH_NSURFACES -1.
RECOMMENDATION:
       None

FSSH_LOWESTSURFACE

FSSH_LOWESTSURFACE
       Specifies the lowest-energy state considered in a surface hopping calculation.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n Only states n and above are considered in a FSSH calculation.
RECOMMENDATION:
       None

FSSH_NSURFACES

FSSH_NSURFACES
       Specifies the number of states considered in a surface hopping calculation.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n n states are considered in the surface hopping calculation.
RECOMMENDATION:
       Any states which may come close in energy to the active surface should be included in the surface hopping calculation.

FTC_CLASS_THRESH_MULT

FTC_CLASS_THRESH_MULT
       Together with FTC_CLASS_THRESH_ORDER, determines the cutoff threshold for included a shell-pair in the dd class, i.e., the class that is expanded in terms of plane waves.
TYPE:
       INTEGER
DEFAULT:
       5 Multiplicative part of the FTC classification threshold. Together with the default value of the FTC_CLASS_THRESH_ORDER this leads to the 5×10-5 threshold value.
OPTIONS:
       n User specified.
RECOMMENDATION:
       Use the default. If diffuse basis sets are used and the molecule is relatively big then tighter FTC classification threshold has to be used. According to our experiments using Pople-type diffuse basis sets, the default 5×10-5 value provides accurate result for an alanine5 molecule while 1×10-5 threshold value for alanine10 and 5×10-6 value for alanine15 has to be used.

FTC_CLASS_THRESH_ORDER

FTC_CLASS_THRESH_ORDER
       Together with FTC_CLASS_THRESH_MULT, determines the cutoff threshold for included a shell-pair in the dd class, i.e., the class that is expanded in terms of plane waves.
TYPE:
       INTEGER
DEFAULT:
       5 Logarithmic part of the FTC classification threshold. Corresponds to 10-5
OPTIONS:
       n User specified
RECOMMENDATION:
       Use the default.

FTC_SMALLMOL

FTC_SMALLMOL
       Controls whether or not the operator is evaluated on a large grid and stored in memory to speed up the calculation.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Use a big pre-calculated array to speed up the FTC calculations 0 Use this option to save some memory
RECOMMENDATION:
       Use the default if possible and use 0 (or buy some more memory) when needed.

FTC

FTC
       Controls the overall use of the FTC.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use FTC in the Coulomb part 1 Use FTC in the Coulomb part
RECOMMENDATION:
       Use FTC when bigger and/or diffuse basis sets are used.

GAUSSIAN_BLUR

GAUSSIAN_BLUR
       Enables the use of Gaussian-delocalized external charges in a QM/MM calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Delocalizes external charges with Gaussian functions. FALSE Point charges
RECOMMENDATION:
       None

GAUSS_BLUR_WIDTH

GAUSS_BLUR_WIDTH
       Delocalization width for external MM Gaussian charges in a Janus calculations.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n Use a width of n×10-4 Å.
RECOMMENDATION:
       Blur all MM external charges in a QM/MM calculation with the specified width. Gaussian blurring is currently incompatible with PCM calculations. Values of 1.0–2.0 Å are recommended in Ref.  259 Das D. et al.
J. Chem. Phys.
(2002), 117, pp. 10534.
Link
.

GEN_SCFMAN_ALGO_1

GEN_SCFMAN_ALGO_1
       The first algorithm to be used in a hybrid-algorithm calculation.
TYPE:
       STRING
DEFAULT:
       0
OPTIONS:
       All the available SCF_ALGORITHM options, including the GEN_SCFMAN additions (Section 4.3).
RECOMMENDATION:
       None

GEN_SCFMAN_CONV_1

GEN_SCFMAN_CONV_1
       The convergence criterion given to the first algorithm. If reached, switch to the next algorithm.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n 10-n
RECOMMENDATION:
       None

GEN_SCFMAN_HYBRID_ALGO

GEN_SCFMAN_HYBRID_ALGO
       Use multiple algorithms in an SCF calculation based on GEN_SCFMAN.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use a single SCF algorithm (given by SCF_ALGORITHM). TRUE Use multiple SCF algorithms (to be specified).
RECOMMENDATION:
       Set it to TRUE when the use of more than one algorithm is desired.

GEN_SCFMAN_ITER_1

GEN_SCFMAN_ITER_1
       Maximum number of iterations given to the first algorithm. If used up, switch to the next algorithm.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       User-defined
RECOMMENDATION:
       None

GEN_SCFMAN

GEN_SCFMAN
       Use GEN_SCFMAN for the present SCF calculation.
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       FALSE Use the previous SCF code. TRUE Use GEN_SCFMAN.
RECOMMENDATION:
       Set to FALSE in cases where features not yet supported by GEN_SCFMAN are needed.

GEOM_OPT_CHARAC_CONV

GEOM_OPT_CHARAC_CONV
       Overide the built-in convergence criterion for the Davidson solver.
TYPE:
       INTEGER
DEFAULT:
       0 (use the built-in default value 10-5)
OPTIONS:
       n Set the convergence criterion to 10-n.
RECOMMENDATION:
       Use the default. If it fails to converge, consider loosening the criterion with caution.

GEOM_OPT_CHARAC

GEOM_OPT_CHARAC
       Use the finite difference Davidson method to characterize the resulting energy minimum/transition state.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE do not characterize the resulting stationary point. TRUE perform a characterization of the stationary point.
RECOMMENDATION:
       Set it to TRUE when the character of a stationary point needs to be verified, especially for a transition structure.

GEOM_OPT_COORDS

GEOM_OPT_COORDS
       Controls the type of optimization coordinates.
TYPE:
       INTEGER
DEFAULT:
       -1
OPTIONS:
        0 Optimize in Cartesian coordinates.  1 Generate and optimize in internal coordinates, if this fails abort. -1 Generate and optimize in internal coordinates, if this fails at any stage of the optimization, switch to Cartesian and continue.  2 Optimize in Z-matrix coordinates, if this fails abort. -2 Optimize in Z-matrix coordinates, if this fails during any stage of the optimization switch to Cartesians and continue.
RECOMMENDATION:
       Use the default, as delocalized internals are more efficient. Note that optimization in Z-matrix coordinates requires that the input be specified in Z-matrix format.

GEOM_OPT_DMAX

GEOM_OPT_DMAX
       Maximum allowed step size. Value supplied is multiplied by 10-3.
TYPE:
       INTEGER
DEFAULT:
       300 = 0.3
OPTIONS:
       n User-defined cutoff.
RECOMMENDATION:
       Use the default.

GEOM_OPT_DRIVER

GEOM_OPT_DRIVER
       Controls the geometry optimization driver.
TYPE:
       STRING
DEFAULT:
       LIBOPT3
OPTIONS:
       Optimize Use Optimize driver from 1996 Libopt3 Use Libopt3 driver from 2022
RECOMMENDATION:
       This variable controls the geometry optimization driver. This variable takes precedent for deciding the geometry optimization driver, important to note that Libopt3 driver is still being actively developed and certain functionality may not work as intended.

GEOM_OPT_HESSIAN

GEOM_OPT_HESSIAN
       Determines the initial Hessian status.
TYPE:
       STRING
DEFAULT:
       DIAGONAL
OPTIONS:
       DIAGONAL Set up diagonal Hessian. READ Have exact or initial Hessian. Use as is if Cartesian, or transform if internals.
RECOMMENDATION:
       An accurate initial Hessian will improve the performance of the optimizer, but is expensive to compute.

GEOM_OPT_LINEAR_ANGLE

GEOM_OPT_LINEAR_ANGLE
       Threshold for near linear bond angles (degrees).
TYPE:
       INTEGER
DEFAULT:
       165 degrees.
OPTIONS:
       n User-defined level.
RECOMMENDATION:
       Use the default.

GEOM_OPT_MAX_CYCLES

GEOM_OPT_MAX_CYCLES
       Maximum number of optimization cycles.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n User defined positive integer.
RECOMMENDATION:
       The default should be sufficient for most cases. Increase if the initial guess geometry is poor, or for systems with shallow potential wells.

GEOM_OPT_MAX_DIIS

GEOM_OPT_MAX_DIIS
       Controls maximum size of subspace for GDIIS.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use GDIIS. -1 Default size = min(NDEG, NATOMS, 4) NDEG = number of molecular degrees of freedom. n Size specified by user.
RECOMMENDATION:
       Use the default or do not set n too large.

GEOM_OPT_MODE

GEOM_OPT_MODE
       Determines Hessian mode followed during a transition state search.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Mode following off. n Maximize along mode n.
RECOMMENDATION:
       Use the default, for geometry optimizations.

GEOM_OPT_PRINT

GEOM_OPT_PRINT
       Controls the amount of Optimize print output.
TYPE:
       INTEGER
DEFAULT:
       3 Error messages, summary, warning, standard information and gradient print out.
OPTIONS:
       0 Error messages only. 1 Level 0 plus summary and warning print out. 2 Level 1 plus standard information. 3 Level 2 plus gradient print out. 4 Level 3 plus Hessian print out. 5 Level 4 plus iterative print out. 6 Level 5 plus internal generation print out. 7 Debug print out.
RECOMMENDATION:
       Use the default.

GEOM_OPT_SYMFLAG

GEOM_OPT_SYMFLAG
       Controls the use of symmetry in Optimize.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Make use of point group symmetry. FALSE Do not make use of point group symmetry.
RECOMMENDATION:
       Use the default.

GEOM_OPT_TOL_DISPLACEMENT

GEOM_OPT_TOL_DISPLACEMENT
       Convergence on maximum atomic displacement.
TYPE:
       INTEGER
DEFAULT:
       1200 1200×10-6 tolerance on maximum atomic displacement.
OPTIONS:
       n Integer value (tolerance = n×10-6).
RECOMMENDATION:
       Use the default. To converge GEOM_OPT_TOL_GRADIENT and one of GEOM_OPT_TOL_DISPLACEMENT and GEOM_OPT_TOL_ENERGY must be satisfied.

GEOM_OPT_TOL_ENERGY

GEOM_OPT_TOL_ENERGY
       Convergence on energy change of successive optimization cycles.
TYPE:
       INTEGER
DEFAULT:
       100 100×10-8 tolerance on maximum (absolute) energy change.
OPTIONS:
       n Integer value (tolerance = value n×10-8).
RECOMMENDATION:
       Use the default. To converge GEOM_OPT_TOL_GRADIENT and one of GEOM_OPT_TOL_DISPLACEMENT and GEOM_OPT_TOL_ENERGY must be satisfied.

GEOM_OPT_TOL_GRADIENT

GEOM_OPT_TOL_GRADIENT
       Convergence on maximum gradient component.
TYPE:
       INTEGER
DEFAULT:
       300 300×10-6 tolerance on maximum gradient component.
OPTIONS:
       n Integer value (tolerance = n×10-6).
RECOMMENDATION:
       Use the default. To converge GEOM_OPT_TOL_GRADIENT and one of GEOM_OPT_TOL_DISPLACEMENT and GEOM_OPT_TOL_ENERGY must be satisfied.

GEOM_OPT_UPDATE

GEOM_OPT_UPDATE
       Controls the Hessian update algorithm.
TYPE:
       INTEGER
DEFAULT:
       -1
OPTIONS:
       -1 Use the default update algorithm.  0 Do not update the Hessian (not recommended).  1 Murtagh-Sargent update.  2 Powell update.  3 Powell/Murtagh-Sargent update (TS default).  4 BFGS update (OPT default).  5 BFGS with safeguards to ensure retention of positive definiteness (GDIIS default).
RECOMMENDATION:
       Use the default.

GEOM_PRINT

GEOM_PRINT
       Controls the amount of geometric information printed at each step.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Prints out all geometric information; bond distances, angles, torsions. FALSE Normal printing of distance matrix.
RECOMMENDATION:
       Use if you want to be able to quickly examine geometric parameters at the beginning and end of optimizations. Only prints in the beginning of single point energy calculations.

GHF

GHF
       Run a generalized Hartree-Fock calculation with GEN_SCFMAN.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Run a GHF calculation. FALSE Do not use GHF.
RECOMMENDATION:
       Set to TRUE if desired.

GRAIN

GRAIN
       Controls the number of lowest-level boxes in one dimension for CFMM.
TYPE:
       INTEGER
DEFAULT:
       -1 Program decides best value, turning on CFMM when useful
OPTIONS:
       -1 Program decides best value, turning on CFMM when useful 1 Do not use CFMM n8 Use CFMM with n lowest-level boxes in one dimension
RECOMMENDATION:
       This is an expert option; either use the default, or use a value of 1 if CFMM is not desired.

GVB_AMP_SCALE

GVB_AMP_SCALE
       Scales the default orbital amplitude iteration step size by n/1000 for IP/RCC. PP amplitude equations are solved analytically, so this parameter does not affect PP.
TYPE:
       INTEGER
DEFAULT:
       1000 Corresponding to 100%
OPTIONS:
           n User-defined, 0–1000
RECOMMENDATION:
       Default is usually fine, but in some highly-correlated systems it can help with convergence to use smaller values.

GVB_DO_ROHF

GVB_DO_ROHF
       Sets the number of Unrestricted-in-Active Pairs to be kept restricted.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-Defined
RECOMMENDATION:
       If n is the same value as GVB_N_PAIRS returns the ROHF solution for GVB, only works with the UNRESTRICTED = TRUE implementation of GVB with GVB_OLD_UPP = 0 (its default value)

GVB_DO_SANO

GVB_DO_SANO
       Sets the scheme used in determining the active virtual orbitals in a Unrestricted-in-Active Pairs GVB calculation.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 No localization or Sano procedure 1 Only localizes the active virtual orbitals 2 Uses the Sano procedure
RECOMMENDATION:
       Different initial guesses can sometimes lead to different solutions. Disabling sometimes can aid in finding more non-local solutions for the orbitals.

GVB_GUESS_MIX

GVB_GUESS_MIX
       Similar to SCF_GUESS_MIX, it breaks alpha/beta symmetry for UPP by mixing the alpha HOMO and LUMO orbitals according to the user-defined fraction of LUMO to add the HOMO. 100 corresponds to a 1:1 ratio of HOMO and LUMO in the mixed orbitals.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined, 0n100
RECOMMENDATION:
       25 often works well to break symmetry without overly impeding convergence.

GVB_LOCAL

GVB_LOCAL
       Sets the localization scheme used in the initial guess wave function.
TYPE:
       INTEGER
DEFAULT:
       2 Pipek-Mezey orbitals
OPTIONS:
       0 No Localization 1 Boys localized orbitals 2 Pipek-Mezey orbitals
RECOMMENDATION:
       Different initial guesses can sometimes lead to different solutions. It can be helpful to try both to ensure the global minimum has been found.

GVB_N_PAIRS

GVB_N_PAIRS
       Alternative to CC_REST_OCC and CC_REST_VIR for setting active space size in GVB and valence coupled cluster methods.
TYPE:
       INTEGER
DEFAULT:
       PP active space (1 occ and 1 virt for each valence electron pair)
OPTIONS:
       n user-defined
RECOMMENDATION:
       Use the default unless one wants to study a special active space. When using small active spaces, it is important to ensure that the proper orbitals are incorporated in the active space. If not, use the $reorder_mo feature to adjust the SCF orbitals appropriately.

GVB_OLD_UPP

GVB_OLD_UPP
       Which unrestricted algorithm to use for GVB.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use Unrestricted-in-Active Pairs described in Ref.  679 Lawler K. V., Small D. W., Head-Gordon M.
J. Phys. Chem. A
(2010), 114, pp. 2930.
Link
1 Use Unrestricted Implementation described in Ref.  93 Beran G. J. O. et al.
J. Phys. Chem. A
(2005), 109, pp. 9183.
Link

RECOMMENDATION:
       Only works for Unrestricted PP and no other GVB model.

GVB_ORB_CONV

GVB_ORB_CONV
       The GVB-CC wave function is considered converged when the root-mean-square orbital gradient and orbital step sizes are less than 10-GVB_ORB_CONV. Adjust THRESH simultaneously.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       n User-defined
RECOMMENDATION:
       Use 6 for PP(2) jobs or geometry optimizations. Tighter convergence (i.e. 7 or higher) cannot always be reliably achieved.

GVB_ORB_MAX_ITER

GVB_ORB_MAX_ITER
       Controls the number of orbital iterations allowed in GVB-CC calculations. Some jobs, particularly unrestricted PP jobs can require 500–1000 iterations.
TYPE:
       INTEGER
DEFAULT:
       256
OPTIONS:
       User-defined number of iterations.
RECOMMENDATION:
       Default is typically adequate, but some jobs, particularly UPP jobs, can require 500–1000 iterations if converged tightly.

GVB_ORB_SCALE

GVB_ORB_SCALE
       Scales the default orbital step size by n/1000.
TYPE:
       INTEGER
DEFAULT:
       1000 Corresponding to 100%
OPTIONS:
           n User-defined, 0–1000
RECOMMENDATION:
       Default is usually fine, but for some stretched geometries it can help with convergence to use smaller values.

GVB_POWER

GVB_POWER
       Coefficient for GVB_IP exchange type amplitude regularization to improve the convergence of the amplitude equations especially for spin-unrestricted amplitudes near dissociation. This is the leading coefficient for an amplitude dampening term included in the energy denominator: -(c/10000)(etijp-1)/(e1-1)
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       p User-defined
RECOMMENDATION:
       Should be decreased if unrestricted amplitudes do not converge or converge slowly at dissociation, and should be kept even valued.

GVB_PRINT

GVB_PRINT
       Controls the amount of information printed during a GVB-CC job.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined
RECOMMENDATION:
       Should never need to go above 0 or 1.

GVB_REGULARIZE

GVB_REGULARIZE
       Coefficient for GVB_IP exchange type amplitude regularization to improve the convergence of the amplitude equations especially for spin-unrestricted amplitudes near dissociation. This is the leading coefficient for an amplitude dampening term -(c/10000)(etijp-1)/(e1-1)
TYPE:
       INTEGER
DEFAULT:
       0 For restricted 1 For unrestricted
OPTIONS:
       c User-defined
RECOMMENDATION:
       Should be increased if unrestricted amplitudes do not converge or converge slowly at dissociation. Set this to zero to remove all dynamically-valued amplitude regularization.

GVB_REORDER_1

GVB_REORDER_1
       Tells the code which two pairs to swap first.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined XXXYYY
RECOMMENDATION:
       This is in the format of two 3-digit pair indices that tell the code to swap pair XXX with YYY, for example swapping pair 1 and 2 would get the input 001002. Must be specified in GVB_REORDER_PAIRS 1.

GVB_REORDER_2

GVB_REORDER_2
       Tells the code which two pairs to swap second.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined XXXYYY
RECOMMENDATION:
       This is in the format of two 3-digit pair indices that tell the code to swap pair XXX with YYY, for example swapping pair 1 and 2 would get the input 001002. Must be specified in GVB_REORDER_PAIRS 2.

GVB_REORDER_3

GVB_REORDER_3
       Tells the code which two pairs to swap third.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined XXXYYY
RECOMMENDATION:
       This is in the format of two 3-digit pair indices that tell the code to swap pair XXX with YYY, for example swapping pair 1 and 2 would get the input 001002. Must be specified in GVB_REORDER_PAIRS 3.

GVB_REORDER_4

GVB_REORDER_4
       Tells the code which two pairs to swap fourth.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined XXXYYY
RECOMMENDATION:
       This is in the format of two 3-digit pair indices that tell the code to swap pair XXX with YYY, for example swapping pair 1 and 2 would get the input 001002. Must be specified in GVB_REORDER_PAIRS 4.

GVB_REORDER_5

GVB_REORDER_5
       Tells the code which two pairs to swap fifth.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined XXXYYY
RECOMMENDATION:
       This is in the format of two 3-digit pair indices that tell the code to swap pair XXX with YYY, for example swapping pair 1 and 2 would get the input 001002. Must be specified in GVB_REORDER_PAIRS 5.

GVB_REORDER_PAIRS

GVB_REORDER_PAIRS
       Tells the code how many GVB pairs to switch around.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n 0n5
RECOMMENDATION:
       This allows for the user to change the order the active pairs are placed in after the orbitals are read in or are guessed using localization and the Sano procedure. Up to 5 sequential pair swaps can be made, but it is best to leave this alone.

GVB_RESTART

GVB_RESTART
       Restart a job from previously-converged GVB-CC orbitals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Useful when trying to converge to the same GVB solution at slightly different geometries, for example.

GVB_SHIFT

GVB_SHIFT
       Value for a statically valued energy shift in the energy denominator used to solve the coupled cluster amplitude equations, n/10000.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined
RECOMMENDATION:
       Default is fine, can be used in lieu of the dynamically valued amplitude regularization if it does not aid convergence.

GVB_SYMFIX

GVB_SYMFIX
       Should GVB use a symmetry breaking fix.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 no symmetry breaking fix 1 symmetry breaking fix with virtual orbitals spanning the active space 2 symmetry breaking fix with virtual orbitals spanning the whole virtual space
RECOMMENDATION:
       It is best to stick with type 1 to get a symmetry breaking correction with the best results coming from CORRELATION = NP and GVB_SYMFIX = 1.

GVB_SYMPEN

GVB_SYMPEN
       Sets the pre-factor for the amplitude regularization term for the SB amplitudes.
TYPE:
       INTEGER
DEFAULT:
       160
OPTIONS:
       γ User-defined
RECOMMENDATION:
       Sets the pre-factor for the amplitude regularization term for the SB amplitudes: -(γ/1000)(e(c*100)*t2-1).

GVB_SYMSCA

GVB_SYMSCA
       Sets the weight for the amplitude regularization term for the SB amplitudes.
TYPE:
       INTEGER
DEFAULT:
       125
OPTIONS:
       c User-defined
RECOMMENDATION:
       Sets the weight for the amplitude regularization term for the SB amplitudes: -(γ/1000)(e(c*100)*t2-1).

GVB_TRUNC_OCC

GVB_TRUNC_OCC
       Controls how many pairs’ occupied orbitals are truncated from the GVB active space.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined
RECOMMENDATION:
       This allows for asymmetric GVB active spaces removing the n lowest energy occupied orbitals from the GVB active space while leaving their paired virtual orbitals in the active space. Only the models including the SIP and DIP amplitudes (i.e. NP and 2P) benefit from this all other models this equivalent to just reducing the total number of pairs.

GVB_TRUNC_VIR

GVB_TRUNC_VIR
       Controls how many pairs’ virtual orbitals are truncated from the GVB active space.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined
RECOMMENDATION:
       This allows for asymmetric GVB active spaces removing the n highest energy occupied orbitals from the GVB active space while leaving their paired virtual orbitals in the active space. Only the models including the SIP and DIP amplitudes (i.e. NP and 2P) benefit from this all other models this equivalent to just reducing the total number of pairs.

GVB_UNRESTRICTED

GVB_UNRESTRICTED
       Controls restricted versus unrestricted PP jobs. Usually handled automatically.
TYPE:
       LOGICAL
DEFAULT:
       same value as UNRESTRICTED
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Set this variable explicitly only to do a UPP job from an RHF or ROHF initial guess. Leave this variable alone and specify UNRESTRICTED = TRUE to access the new unrestricted-in-active-pairs GVB code which can return an RHF or ROHF solution if used with GVB_DO_ROHF

G_TENSOR

G_TENSOR
       Activates g-tensor calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Don’t calculate g-tensor TRUE (or 1) Calculate g-tensor.
RECOMMENDATION:
       None.

HBCI_EPS1

HBCI_EPS1
       Determines dimension of HBCI space.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       N HBCI ε1 in μ Eh
RECOMMENDATION:
       Use default or 500 for tighter convergence.

HESS_AND_GRAD

HESS_AND_GRAD
       Enables the evaluation of both analytical gradient and Hessian in a single job
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Evaluates both gradient and Hessian. FALSE Evaluates Hessian only.
RECOMMENDATION:
       Use only in a frequency (and thus Hessian) evaluation.

HFK_LR_COEF

HFK_LR_COEF
       Sets the coefficient for long-range HF exchange
TYPE:
       INTEGER
DEFAULT:
       100000000
OPTIONS:
       n Corresponding to n/100000000
RECOMMENDATION:
       None

HFK_SR_COEF

HFK_SR_COEF
       Sets the coefficient for short-range HF exchange
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Corresponding to n/100000000
RECOMMENDATION:
       None

HFPT_BASIS

HFPT_BASIS
       Specifies the secondary basis in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.

HFPT

HFPT
       Activates HFPC/DFPC calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       Single-point energy only
RECOMMENDATION:
       Use Dual-Basis to capture large-basis effects at smaller basis cost. See reference for recommended basis set, functional, and grid pairings.

HF_LR

HF_LR
       Sets the fraction of Hartree-Fock exchange at r12=.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to HF_LR = n/1000
RECOMMENDATION:
       None

HF_SR

HF_SR
       Sets the fraction of Hartree-Fock exchange at r12=0.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to HF_SR = n/1000
RECOMMENDATION:
       None

HIRSHFELD_CONV

HIRSHFELD_CONV
       Set different SCF convergence criterion for the calculation of the single-atom Hirshfeld calculations
TYPE:
       INTEGER
DEFAULT:
       same as SCF_CONVERGENCE
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       5

HIRSHFELD_READ

HIRSHFELD_READ
       Switch to force reading in of isolated atomic densities.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Read in isolated atomic densities from previous Hirshfeld calculation from disk. FALSE Generate new isolated atomic densities.
RECOMMENDATION:
       Use the default unless system is large. Note, atoms should be in the same order with same basis set used as in the previous Hirshfeld calculation (although coordinates can change). The previous calculation should be run with the -save switch.

HIRSHFELD_SPHAVG

HIRSHFELD_SPHAVG
       Controls whether atomic densities should be spherically averaged in pro-molecule.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Spherically average atomic densities. FALSE Do not spherically average.
RECOMMENDATION:
       Use the default.

HIRSHFELD

HIRSHFELD
       Controls running of Hirshfeld population analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate Hirshfeld populations. FALSE Do not calculate Hirshfeld populations.
RECOMMENDATION:
       None

HIRSHITER_THRESH

HIRSHITER_THRESH
       Controls the convergence criterion of iterative Hirshfeld population analysis.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       N Corresponding to the convergence criterion of N/10000, in e.
RECOMMENDATION:
       Use the default, which is the value recommended in Ref.  145 Bultinck P. et al.
J. Chem. Phys.
(2007), 126, pp. 144111.
Link

HIRSHITER

HIRSHITER
       Controls running of iterative Hirshfeld population analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculate iterative Hirshfeld populations. FALSE Do not calculate iterative Hirshfeld populations.
RECOMMENDATION:
       None

HIRSHMOD

HIRSHMOD
       Apply modifiers to the free-atom volumes used in the calculation of the scaled TS-vdW parameters
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       0 Do not apply modifiers to the Hirshfeld volumes. 1 Apply built-in modifier to H. 2 Apply built-in modifier to H and C. 3 Apply built-in modifier to H, C and N. 4 Apply built-in modifier to H, C, N and O
RECOMMENDATION:
       Use the default

IDERIV

IDERIV
       Controls the order of derivatives that are evaluated analytically. The user is not normally required to specify a value, unless numerical derivatives are desired. The derivatives will be evaluated numerically if IDERIV is set lower than JOBTYPE requires.
TYPE:
       INTEGER
DEFAULT:
       Set to the order of derivative that JOBTYPE requires
OPTIONS:
       2 Analytic second derivatives of the energy (Hessian) 1 Analytic first derivatives of the energy. 0 Analytic energies only.
RECOMMENDATION:
       Usually set to the maximum possible for efficiency. Note that IDERIV will be set lower if analytic derivatives of the requested order are not available.

IFCI_NO_THRESH

IFCI_NO_THRESH
       Equivalent to HBCI ε1 for increment-specific NO generation step.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       n in μEh
RECOMMENDATION:
       Set to equal HBCI_EPS1.

IFCI_OCC

IFCI_OCC
       Specifies the number of active occupied orbitals.
TYPE:
       INTEGER
DEFAULT:
       Full valence.
OPTIONS:
       n Include n orbitals in the active space -1 Full valence
RECOMMENDATION:
       Use full valence active space.

IFCI_PRINT

IFCI_PRINT
       Larger number gives more output.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       1 Minimal output 2 Readable output 3 Extra output 4 Excessive output 5+ Bug testing output
RECOMMENDATION:
       2 is recommended, 1-3 is appropriate, larger than 4 is unnecessary (consider yourself warned).

IFCI_QUAD_SCREEN

IFCI_QUAD_SCREEN
       Cutoff (𝒞4) for determining if a 4-body term is significant.
TYPE:
       INTEGER
DEFAULT:
       IFCI_TRIPLES_SCREEN
OPTIONS:
       n where 𝒞4=10-ζ×n in Eh
RECOMMENDATION:
       Same as IFCI_TRIPLES_SCREEN but note that 4-body terms are significantly more costly.

IFCI_READ

IFCI_READ
       Restarts iFCI with existing TUPLES_1E_DATA file, if it exists.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Start from scratch 1 Restart from previous file
RECOMMENDATION:
       Use 0 if no previous run files exist. Use 1 if intending to restart from previous data.

IFCI_REF_ITER

IFCI_REF_ITER
       Use HF or PP reference density.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 HF 1 PP
RECOMMENDATION:
       Use 0.

IFCI_STATE_ADD

IFCI_STATE_ADD
       Adds additional states to HBCI solver when there is degeneracy amongst states.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n Add states within n mEh
RECOMMENDATION:
       Use default unless it is known that degenerate states are present.

IFCI_TRIPLES_SCREEN

IFCI_TRIPLES_SCREEN
       Cutoff (𝒞3) for determining if a 3-body term is significant.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       n where 𝒞3=10-ζ×n in Eh
RECOMMENDATION:
       Use the default unless looser (higher n) or tighter (lower n) consideration of triads for a given system is desired. Setting to 0 computes all triads (costly).

IFCI_TRIPLETS

IFCI_TRIPLETS
       Set state to solve.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Singlet 1 Triplet 2 Quintet
RECOMMENDATION:
       None

IFCI_TUPLES

IFCI_TUPLES
       Level of n-body expansion to solve. Note that n>2 can be computationally costly.
TYPE:
       INTEGER
DEFAULT:
       Must be set.
OPTIONS:
       1 n=1 2 n=2 3 n=3 4 n=4
RECOMMENDATION:
       Use n=2 for initial system analysis, n>2 for higher accuracy.

IFCI_TUPLE_THRESH

IFCI_TUPLE_THRESH
       Collapse near-degenerate geminals within threshold into one body.
TYPE:
       INTEGER
DEFAULT:
       2500
OPTIONS:
       n in μEh
RECOMMENDATION:
       Use default unless there are sets of highly correlating occupied orbitals.

IFCI_ZETA

IFCI_ZETA
       Convergence for each iFCI increment. Note that the format is ζ= IFCI_ZETA/10.
TYPE:
       INTEGER
DEFAULT:
       55
OPTIONS:
       45 Loose 55 Moderate 65 Tight 75 Tighter 85 Quite tight 95 Maximum
RECOMMENDATION:
       Use 65 and increase to 75 to check convergence.

IGNORE_LOW_FREQ

IGNORE_LOW_FREQ
       Low frequencies that should be treated as rotation can be ignored during anharmonic correction calculation.
TYPE:
       INTEGER
DEFAULT:
       300 Corresponding to 300 cm-1.
OPTIONS:
       n Any mode with harmonic frequency less than n will be ignored.
RECOMMENDATION:
       Use the default.

INCDFT_DENDIFF_THRESH

INCDFT_DENDIFF_THRESH
       Sets the threshold for screening density matrix values in the IncDFT procedure.
TYPE:
       INTEGER
DEFAULT:
       SCF_CONVERGENCE + 3
OPTIONS:
       n Corresponding to a threshold of 10-n.
RECOMMENDATION:
       If the default value causes convergence problems, set this value higher to tighten the threshold.

INCDFT_DENDIFF_VARTHRESH

INCDFT_DENDIFF_VARTHRESH
       Sets the lower bound for the variable threshold for screening density matrix values in the IncDFT procedure. The threshold will begin at this value and then vary depending on the error in the current SCF iteration until the value specified by INCDFT_DENDIFF_THRESH is reached. This means this value must be set lower than INCDFT_DENDIFF_THRESH.
TYPE:
       INTEGER
DEFAULT:
       0 Variable threshold is not used.
OPTIONS:
       n Corresponding to a threshold of 10-n.
RECOMMENDATION:
       If the default value causes convergence problems, set this value higher to tighten accuracy. If this fails, set to 0 and use a static threshold.

INCDFT_GRIDDIFF_THRESH

INCDFT_GRIDDIFF_THRESH
       Sets the threshold for screening functional values in the IncDFT procedure
TYPE:
       INTEGER
DEFAULT:
       SCF_CONVERGENCE + 3
OPTIONS:
       n Corresponding to a threshold of 10-n.
RECOMMENDATION:
       If the default value causes convergence problems, set this value higher to tighten the threshold.

INCDFT_GRIDDIFF_VARTHRESH

INCDFT_GRIDDIFF_VARTHRESH
       Sets the lower bound for the variable threshold for screening the functional values in the IncDFT procedure. The threshold will begin at this value and then vary depending on the error in the current SCF iteration until the value specified by INCDFT_GRIDDIFF_THRESH is reached. This means that this value must be set lower than INCDFT_GRIDDIFF_THRESH.
TYPE:
       INTEGER
DEFAULT:
       0 Variable threshold is not used.
OPTIONS:
       n Corresponding to a threshold of 10-n.
RECOMMENDATION:
       If the default value causes convergence problems, set this value higher to tighten accuracy. If this fails, set to 0 and use a static threshold.

INCDFT

INCDFT
       Toggles the use of the IncDFT procedure for DFT energy calculations.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       FALSE Do not use IncDFT TRUE Use IncDFT
RECOMMENDATION:
       Turning this option on can lead to faster SCF calculations, particularly towards the end of the SCF. Please note that for some systems use of this option may lead to convergence problems.

INCFOCK

INCFOCK
       Iteration number after which the incremental Fock matrix algorithm is initiated
TYPE:
       INTEGER
DEFAULT:
       1 Start INCFOCK after iteration number 1
OPTIONS:
       User-defined (0 switches INCFOCK off)
RECOMMENDATION:
       May be necessary to allow several iterations before switching on INCFOCK.

INTEGRALS_BUFFER

INTEGRALS_BUFFER
       Controls the size of in-core integral storage buffer.
TYPE:
       INTEGER
DEFAULT:
       15 15 Megabytes.
OPTIONS:
       User defined size.
RECOMMENDATION:
       Use the default, or consult your systems administrator for hardware limits.

INTEGRAL_2E_OPR

INTEGRAL_2E_OPR
       Determines the two-electron operator.
TYPE:
       INTEGER
DEFAULT:
       -2 Coulomb Operator.
OPTIONS:
       -1 Apply the CASE approximation. -2 Coulomb Operator.
RECOMMENDATION:
       Use the default unless the CASE operator is desired.

INTERNAL_STABILITY_CONV

INTERNAL_STABILITY_CONV
       Convergence criterion for the Davidson solver (for the lowest eigenvalues).
TYPE:
       INTEGER
DEFAULT:
       4 (3 when FD_MAT_VEC_PROD = TRUE)
OPTIONS:
       n Terminate Davidson iterations when the norm of the residual vector is below 10-n.
RECOMMENDATION:
       Use the default.

INTERNAL_STABILITY_DAVIDSON_ITER

INTERNAL_STABILITY_DAVIDSON_ITER
       Maximum number of Davidson iterations allowed in one stability analysis.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n Perform up to n Davidson iterations.
RECOMMENDATION:
       Use the default.

INTERNAL_STABILITY_ITER

INTERNAL_STABILITY_ITER
       Maximum number of new SCF calculations permitted after the first stability analysis is performed.
TYPE:
       INTEGER
DEFAULT:
       0 (automatically set to 1 if INTERNAL_STABILITY = TRUE)
OPTIONS:
       n n new SCF calculations permitted.
RECOMMENDATION:
       Give a larger number if 1 is not enough (still unstable).

INTERNAL_STABILITY_ROOTS

INTERNAL_STABILITY_ROOTS
       Number of lowest Hessian eigenvalues to solve for.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       n Solve for n lowest eigenvalues.
RECOMMENDATION:
       Use the default.

INTERNAL_STABILITY

INTERNAL_STABILITY
       Perform internal stability analysis in GEN_SCFMAN.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform internal stability analysis after convergence. TRUE Perform internal stability analysis and generate the corrected MOs.
RECOMMENDATION:
       Turn it on when the SCF solution is prone to unstable solutions, especially for open-shell species.

INTRACULE

INTRACULE
       Controls whether intracule properties are calculated (see also the $intracule section).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE No intracule properties. TRUE Evaluate intracule properties.
RECOMMENDATION:
       None

IP_ALPHA

IP_ALPHA
       Sets the number of ionized target states derived by removing α electron (MS=12).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/α states.
OPTIONS:
       [i,j,k] Find i ionized states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

IP_BETA

IP_BETA
       Sets the number of ionized target states derived by removing β electron (MS=12, default for EOM-IP).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/β states.
OPTIONS:
       [i,j,k] Find i ionized states in the first irrep, j states in the second irrep etc.
RECOMMENDATION:
       None

IP_STATES

IP_STATES
       Controls the number of ionized states to calculate.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not perform an IP-ADC calculation
OPTIONS:
       n>0 Number of states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of ionized states in case of restricted calculations.

IQMOL_FCHK

IQMOL_FCHK
       Controls printing of a formatted checkpoint file that can be read by the IQmol program.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not generate the checkpoint file.
OPTIONS:
       TRUE Generate a checkpoint file named inputfilename.fchk.
RECOMMENDATION:
       For many Q-Chem jobs there is no reason not to generate the checkpoint file. Note that GUI = 2 (used by IQmol) is synonymous with IQMOL_FCHK = TRUE.

ISOTOPES

ISOTOPES
       Specifies if non-default masses are to be used in the frequency calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use default masses only. TRUE Read isotope masses from $isotopes section.
RECOMMENDATION:
       None

JOBTYPE

JOBTYPE
       Specifies the calculation.
TYPE:
       STRING
DEFAULT:
       Default is single-point, which should be changed to one of the following options.
OPTIONS:
       OPT Equilibrium structure optimization. TS Transition structure optimization. RPATH Intrinsic reaction path following.
RECOMMENDATION:
       Application-dependent.

KS_GAP_PRINT

KS_GAP_PRINT
       Control printing of (generalized Kohn-Sham) HOMO-LUMO gap information.
TYPE:
       Boolean
DEFAULT:
       false
OPTIONS:
       false (default) do not print gap information true print gap information
RECOMMENDATION:
       Use in conjunction with KS_GAP_UNIT if true.

KS_GAP_UNIT

KS_GAP_UNIT
       Unit for KS_GAP_PRINT and FOA_FUNDGAP (see Section 5.12.2)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 (default) hartrees 1 eV
RECOMMENDATION:
       none

LB94_BETA

LB94_BETA
       Sets the β parameter for the LB94 XC potential
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       n Corresponding to β=n/10000.
RECOMMENDATION:
       Use the default.

LIBPT_MIXED_PRECISION

LIBPT_MIXED_PRECISION
       Deploys single-precision evaluation of (T) and (fT) within libpt.
TYPE:
       INTEGER
DEFAULT:
       0 do not use single precision
OPTIONS:
       1 use single precision
RECOMMENDATION:
       Use in combination with USE_LIBPT.

LINK_ATOM_PROJECTION

LINK_ATOM_PROJECTION
       Controls whether to perform a link-atom projection
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Performs the projection FALSE No projection
RECOMMENDATION:
       Necessary in a full QM/MM Hessian evaluation on a system with link atoms

LIN_K

LIN_K
       Controls whether linear scaling evaluation of exact exchange (LinK) is used.
TYPE:
       LOGICAL
DEFAULT:
       Program chooses, switching on LinK whenever CFMM is used.
OPTIONS:
       TRUE Use LinK FALSE Do not use LinK
RECOMMENDATION:
       Use for HF and hybrid DFT calculations with large numbers of atoms.

LOBA_THRESH

LOBA_THRESH
       Specifies the thresholds to use for LOBA
TYPE:
       INTEGER
DEFAULT:
       6015
OPTIONS:
       aabb aa specifies the threshold to use for localization bb specifies the threshold to use for occupation Both are given as percentages.
RECOMMENDATION:
       Decrease bb to see the smaller contributions to orbitals. Values of aa between 40 and 75 have been shown to given meaningful results.

LOBA

LOBA
       Specifies the methods to use for LOBA
TYPE:
       INTEGER
DEFAULT:
       00
OPTIONS:
       ab a specifies the localization method 0 Perform Boys localization. 1 Perform PM localization. 2 Perform ER localization. b specifies the population analysis method 0 Do not perform LOBA. This is the default. 1 Use Mulliken population analysis. 2 Use Löwdin population analysis.
RECOMMENDATION:
       Boys Localization is the fastest. ER will require an auxiliary basis set. LOBA 12 provides a reasonable speed/accuracy compromise.

LOCALFREQ_GROUP1

LOCALFREQ_GROUP1
       Select the number of modes to include in the first subset of modes to localize independently when the keyword LOCALFREQ_GROUPS > 0.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n User-specified integer.
RECOMMENDATION:
       Modes will be included starting with the lowest frequency mode and then in ascending energy order up to the defined value.

LOCALFREQ_GROUPS

LOCALFREQ_GROUPS
       Select the number of groups of frequencies to be localized separately within a localized mode calculation. The size of the groups are then controlled using the LOCALFREQ_GROUP1, LOCALFREQ_GROUP2, and LOCALFREQ_GROUP3 keywords.
TYPE:
       INTEGER
DEFAULT:
       0 Localize all normal modes together.
OPTIONS:
       1 Define one subset of modes to localize independently. 2 Define two subsets of modes to localize independently. 3 Define three subsets of modes to localize independently.
RECOMMENDATION:
       None

LOCALFREQ_MAX_ITER

LOCALFREQ_MAX_ITER
       Controls the maximum number of mode localization sweeps permitted.
TYPE:
       INTEGER
DEFAULT:
       200
OPTIONS:
       n User-specified integer.
RECOMMENDATION:
       None

LOCALFREQ_SELECT

LOCALFREQ_SELECT
       Select a subset of normal modes for subsequent anharmonic frequency analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Use all normal modes.
OPTIONS:
       TRUE Select a subset of normal modes.
RECOMMENDATION:
       None

LOCALFREQ_THRESH

LOCALFREQ_THRESH
       Mode localization is considered converged when the change in the localization criterion is less than 10-LOCALFREQ_THRESH.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n User-specified integer.
RECOMMENDATION:
       None

LOCALFREQ

LOCALFREQ
       Controls whether a vibrational mode localization calculation is performed.
TYPE:
       INTEGER
DEFAULT:
       0 Normal mode calculation.
OPTIONS:
       1 Localized mode calculation with a Pipek-Mezey like criterion. 2 Localized mode calculation with a Boys like criterion.
RECOMMENDATION:
       None

LOCAL_CIS

LOCAL_CIS
       Invoke ALMO-CIS/TDA or ALMO-CIS/TDA+CT calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Regular CIS/TDDFT calculations 1 ALMO-CIS/TDA without RI 2 ALMO-CIS with RI
RECOMMENDATION:
       Use 2 when running full-spectrum ALMO-CIS calculations (EIGSLV_METH = 0) Use 1 when running the iterative version of ALMO-CIS/TDA (EIGSLV_METH = 1)

LOCAL_INTERP_ORDER

LOCAL_INTERP_ORDER
       Controls the order of the B-spline
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n An integer
RECOMMENDATION:
       The default value is sufficiently accurate

LOC_CIS_OV_SEPARATE

LOC_CIS_OV_SEPARATE
       Decide whether or not to localized the “occupied” and “virtual” components of the localized diabatization function, i.e., whether to localize the electron attachments and detachments separately.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not separately localize electron attachments and detachments.
OPTIONS:
       TRUE
RECOMMENDATION:
       If one wants to use Boys localized diabatization for energy transfer (as opposed to electron transfer) , this is a necessary option. ER is more rigorous technique, and does not require this OV feature, but will be somewhat slower.

LOWDIN_POPULATION

LOWDIN_POPULATION
       Run Löwdin population analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate Löwdin populations. TRUE Run Löwdin population analysis.
RECOMMENDATION:
       None

LRC_DFT

LRC_DFT
       Controls the application of long-range-corrected DFT
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Do not apply long-range correction. TRUE (or 1) Add 100% long-range Hartree-Fock exchange to the requested functional.
RECOMMENDATION:
       The $rem variable OMEGA must also be specified, in order to set the range-separation parameter.

MAGNET

MAGNET
       Activate the magnetic property module.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Don’t activate the magnetic property module. TRUE (or 1) Activate the magnetic property module.
RECOMMENDATION:
       None.

MAKE_CUBE_FILES

MAKE_CUBE_FILES
       Requests generation of cube files for MOs, NTOs, or NBOs.
TYPE:
       LOGICAL/STRING
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not generate cube files. TRUE Generate cube files for MOs and densities. NTOS Generate cube files for NTOs. NBOS Generate cube files for NBOs.
RECOMMENDATION:
       None

MANY_BODY_INT

MANY_BODY_INT
       Perform a MBE calculation.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a MBE calculation. FALSE Do not perform a MBE calculation.
RECOMMENDATION:
       NONE

MAXBOX

MAXBOX
       Sets the size of the box which the molecules are kept within.
TYPE:
       INTEGER
DEFAULT:
       20000
OPTIONS:
       n Corresponding to MAXBOX = n/1000 bohr.
RECOMMENDATION:
       Need to ensure that the cluster can fit within this box.

MAX_ADIIS_CYCLES

MAX_ADIIS_CYCLES
       The maximum number of ADIIS cycles before switching to DIIS in ADIIS_DIIS calculations
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       N Doing at most N ADIIS iterations before switching to DIIS
RECOMMENDATION:
       Use the default; typically there is no benefit of doing ADIIS for too many iterations

MAX_CASSCF_CYCLES

MAX_CASSCF_CYCLES
       Maximum number of orbital optimization cycles for CASSCF.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       N set maximum number of optimization cycles to N
RECOMMENDATION:
      

MAX_CIS_CYCLES

MAX_CIS_CYCLES
       Maximum number of CIS iterative cycles allowed.
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       n User-defined number of cycles.
RECOMMENDATION:
       Default is usually sufficient.

MAX_CIS_SUBSPACE

MAX_CIS_SUBSPACE
       Maximum number of subspace vectors allowed in the CIS iterations
TYPE:
       INTEGER
DEFAULT:
       As many as required to converge all roots
OPTIONS:
       n User-defined number of subspace vectors
RECOMMENDATION:
       The default is usually appropriate, unless a large number of states are requested for a large molecule. The total memory required to store the subspace vectors is bounded above by 2nOV, where O and V represent the number of occupied and virtual orbitals, respectively. n can be reduced to save memory, at the cost of a larger number of CIS iterations. Convergence may be impaired if n is not much larger than CIS_N_ROOTS.

MAX_DIIS_CYCLES

MAX_DIIS_CYCLES
       The maximum number of DIIS iterations before switching to (geometric) direct minimization when SCF_ALGORITHM is DIIS_GDM or DIIS_DM. See also THRESH_DIIS_SWITCH.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       1 Only a single Roothaan step before switching to (G)DM n n DIIS iterations before switching to (G)DM.
RECOMMENDATION:
       None

MAX_DISPLACE

MAX_DISPLACE
       Sets the maximum distance a molecule will be moved during a translation.
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       n Corresponding to MAX_DISPLACE = n/100 bohr.
RECOMMENDATION:
       None.

MAX_JUMP

MAX_JUMP
       INTEGER
TYPE:
       Sets the number of moves accepted on jumping.
DEFAULT:
       10
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MAX_RCA_CYCLES

MAX_RCA_CYCLES
       The maximum number of RCA iterations before switching to DIIS when SCF_ALGORITHM is RCA_DIIS.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       N N RCA iterations before switching to DIIS
RECOMMENDATION:
       None

MAX_SCF_CYCLES

MAX_SCF_CYCLES
       Controls the maximum number of SCF iterations permitted.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n n>0 User-selected.
RECOMMENDATION:
       Increase for slowly converging systems such as those containing transition metals.

MBDVDW_BETA

MBDVDW_BETA
       Set custom value of the sR (β) damping parameter
TYPE:
       INTEGER
DEFAULT:
       no default value defined
OPTIONS:
       n Corresponding to n10-4
RECOMMENDATION:
       Use predefined values for supported functionals, otherwise consult Ref.  38 Ambrosetti A. et al.
J. Chem. Phys.
(2014), 140, pp. 18A508.
Link
and other relevant literature.

MBDVDW

MBDVDW
       Flag to switch on the MBD-vdW method
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not calculate MBD. 1 Calculate the MBD-vdW contribution to the energy. 2 Calculate the MBD-vdW contribution to the energy and the gradient.
RECOMMENDATION:
       NONE

MC_CYCLES

MC_CYCLES
       INTEGER
TYPE:
       Sets the number of cycles in a basin hopping search.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MC_STEPS

MC_STEPS
       INTEGER
TYPE:
       Sets the number of Monte Carlo steps in each MC_CYCLES. After MC_STEPS jumping is initiated.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MC_TEMP

MC_TEMP
       INTEGER
TYPE:
       Sets the temperature (in Kelvin).
DEFAULT:
       300
OPTIONS:
       User defined.
RECOMMENDATION:
       None

MECP_METHODS

MECP_METHODS
       Determines which method to be used.
TYPE:
       STRING
DEFAULT:
       BRANCHING_PLANE
OPTIONS:
       BRANCHING_PLANE Use the branching-plane updating method. MECP_DIRECT Use the direct method. PENALTY_FUNCTION Use the penalty-constrained method.
RECOMMENDATION:
       The direct method is stable for small molecules or molecules with high symmetry. The branching-plane updating method is more efficient for larger molecules but does not work if the two states have different symmetries. If using the branching-plane updating method, GEOM_OPT_COORDS must be set to 0 in the $rem section, as this algorithm is available in Cartesian coordinates only. The penalty-constrained method converges slowly and is suggested only if other methods fail.

MECP_OPT

MECP_OPT
       Determines whether we are doing MECP optimizations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do MECP optimization. FALSE Do not do MECP optimization.
RECOMMENDATION:
       None.

MECP_PROJ_HESS

MECP_PROJ_HESS
       Determines whether to project out the coupling vector from the Hessian when using branching plane updating method.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       Use the default.

MECP_STATE1

MECP_STATE1
       Sets the first Born-Oppenheimer state for MECP optimization.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       None
OPTIONS:
       [i,j] Find the jth excited state with the total spin i; j=0 means the SCF ground state.
RECOMMENDATION:
       i is ignored for restricted calculations; for unrestricted calculations, i can only be 0 or 1.

MECP_STATE2

MECP_STATE2
       Sets the second Born-Oppenheimer state for MECP optimization.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       None
OPTIONS:
       [i,j] Find the jth excited state with the total spin i; j=0 means the SCF ground state.
RECOMMENDATION:
       i is ignored for restricted calculations; for unrestricted calculations, i can only be 0 or 1.

MEM_STATIC

MEM_STATIC
       Sets the memory for AO-integral evaluations and their transformations in Q-Chem 4.1 or older versions.
TYPE:
       INTEGER
DEFAULT:
       192 corresponding to 192 MB.
OPTIONS:
       n User-defined number of megabytes.
RECOMMENDATION:
       For RI-MP2 calculations using Q-Chem 4.1 or older versions, 150(ON+V) of MEM_STATIC is required. Because a number of matrices with N2 size also need to be stored, 32–160 MB of additional MEM_STATIC is needed.

MEM_TOTAL

MEM_TOTAL
       Sets the total memory available to Q-Chem, in megabytes.
TYPE:
       INTEGER
DEFAULT:
       2000 2 GB
OPTIONS:
       n User-defined number of megabytes.
RECOMMENDATION:
       Use the default, or set to the physical memory of your machine. The minimum requirement is 3X2.

METECO

METECO
       Sets the threshold criteria for discarding shell-pairs.
TYPE:
       INTEGER
DEFAULT:
       2 Discard shell-pairs below 10-THRESH.
OPTIONS:
       1 Discard shell-pairs four orders of magnitude below machine precision. 2 Discard shell-pairs below 10-THRESH.
RECOMMENDATION:
       Use the default.

METHOD

METHOD
       Specifies the level of theory, either DFT or wave function-based.
TYPE:
       STRING
DEFAULT:
       HF No correlation, Hartree-Fock exchange
OPTIONS:
       MP2 Sections 6.3 and 6.4 RI-MP2 Section 6.6 Local_MP2 Section 6.5 RILMP2 Section 6.6.2 ATTMP2 Section 6.7 ATTRIMP2 Section 6.7 ZAPT2 A more efficient restricted open-shell MP2 method. 548 Jayatilaka D., Lee T. J.
Chem. Phys. Lett.
(1992), 199, pp. 211.
Link
MP3 Section 6.3 MP4SDQ Section 6.3 MP4 Section 6.3 CCD Section 6.10 CCD(2) Section 6.11 CCSD Section 6.10 CC2 Section 6.10 CCSD(T) Section 6.11 CCSD(2) Section 6.11 CCSD(fT) Section 6.11.3 CCSD(dT) Section 6.11.3 QCISD Section 6.10 QCISD(T) Section 6.11 OD Section 6.10 OD(T) Section 6.11 OD(2) Section 6.11 VOD Section 6.12 VOD(2) Section 6.12 QCCD Section 6.10 QCCD(T) QCCD(2) VQCCD Section 6.12

RECOMMENDATION:
       Consult the literature for guidance.

MGC_AMODEL

MGC_AMODEL
       Choice of approximate cluster model.
TYPE:
       INTEGER
DEFAULT:
       Determines how the CC equations are approximated:
OPTIONS:
       0 Local Active-Space Amplitude iterations (pre-calculate GVB orbitals with your method of choice (RPP is good)). 7 Optimize-Orbitals using the VOD 2-step solver. (Experimental-only use with MGC_AMPS = 2, 24 ,246) 8 Traditional Coupled Cluster up to CCSDTQPH. 9 MR-CC version of the Pair-Models. (Experimental)
RECOMMENDATION:
       None

MGC_AMPS

MGC_AMPS
       Choice of Amplitude Truncation
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       2 n 123456, a sorted list of integers for every amplitude which will be iterated. Choose 1234 for PQ and 123456 for PH
RECOMMENDATION:
       None

MGC_LOCALINTER

MGC_LOCALINTER
       Pair filter on an intermediate.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       Any nonzero value enforces the pair constraint on intermediates, significantly reducing computational cost. Not recommended for 2 pair locality
RECOMMENDATION:
       None

MGC_LOCALINTS

MGC_LOCALINTS
       Pair filter on an integrals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       Enforces a pair filter on the 2-electron integrals, significantly reducing computational cost. Generally useful for more than 1 pair locality.
RECOMMENDATION:
       None

MGC_NLPAIRS

MGC_NLPAIRS
       Number of local pairs on an amplitude.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       Must be greater than 1, which corresponds to the PP model. 2 for PQ, and 3 for PH.
RECOMMENDATION:
       None

MGEMM_THRESH

MGEMM_THRESH
       Sets MGEMM threshold to determine the separation between “large” and “small” matrix elements. A larger threshold value will result in a value closer to the single-precision result. Note that the desired factor should be multiplied by 10000 to ensure an integer value.
TYPE:
       INTEGER
DEFAULT:
       10000 (corresponds to 1)
OPTIONS:
       n User-specified threshold
RECOMMENDATION:
       For small molecules and basis sets up to triple-ζ, the default value suffices to not deviate too much from the double-precision values. Care should be taken to reduce this number for larger molecules and also larger basis-sets.

MGGA_GINV

MGGA_GINV
       Controls whether to add gauge invariance correction to MGGA functionals.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No correction. 1 Add gauge invariance correction to MGGA functionals.
RECOMMENDATION:
       Not recommended when TDA is used because TDA has broken gauge invariance.

MIN_SEPARATION

MIN_SEPARATION
       Reject initial structures where the closest approach of molecules is less than this value.
TYPE:
       INTEGER
DEFAULT:
       300
OPTIONS:
       n Corresponding to MIN_SEPARATION = n/100 bohr.
RECOMMENDATION:
       MIN_SEPARATION of approximately 2.5 bohr.

MI_ACTIVE_FRAGMENT

MI_ACTIVE_FRAGMENT
       Sets the active fragment
TYPE:
       INTEGER
DEFAULT:
       NO DEFAULT
OPTIONS:
       n Specify the fragment on which the TDDFT calculation is to be performed, for LEA-TDDFT(MI).
RECOMMENDATION:
       None

MI_LEA

MI_LEA
       Controls the LEA-TDDFT(MI) methods
TYPE:
       INTEGER
DEFAULT:
       NO DEFAULT
OPTIONS:
       0 The LEA0 method 1 The LEA-Q method 2 The LEAc method
RECOMMENDATION:
       1

MM_CHARGES

MM_CHARGES
       Requests the calculation of multipole-derived charges (MDCs).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Calculates the MDCs and also the traceless form of the multipole moments
RECOMMENDATION:
       Set to TRUE if MDCs or the traceless form of the multipole moments are desired. The calculation does not take long.

MM_SUBTRACTIVE

MM_SUBTRACTIVE
       Specifies whether a subtractive scheme is used in the ECoul, Eq. (11.51), portion of the calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Only pairs that are not 1-2, 1-3, or 1-4 pairs are used. TRUE All pairs are calculated, and then the pairs that are double counted (1-2, 1-3, and 1-4) are subtracted out.
RECOMMENDATION:
       When running QM/MM or MM calculations there is not recommendation. When running a QM/MM-Ewald calculation the value must be set to TRUE.

MODEL_SYSTEM_CHARGE

MODEL_SYSTEM_CHARGE
       Specifies the QM subsystem charge if different from the $molecule section.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n The charge of the QM subsystem.
RECOMMENDATION:
       This option only needs to be used if the QM subsystem (model system) has a charge that is different from the total system charge.

MODEL_SYSTEM_MULT

MODEL_SYSTEM_MULT
       Specifies the QM subsystem multiplicity if different from the $molecule section.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       n The multiplicity of the QM subsystem.
RECOMMENDATION:
       This option only needs to be used if the QM subsystem (model system) has a multiplicity that is different from the total system multiplicity. ONIOM calculations must be closed shell.

MODE_COUPLING

MODE_COUPLING
       Number of modes coupling in the third and fourth derivatives calculation.
TYPE:
       INTEGER
DEFAULT:
       2 for two modes coupling.
OPTIONS:
       n for n modes coupling, Maximum value is 4.
RECOMMENDATION:
       Use the default.

MOLDEN_FORMAT

MOLDEN_FORMAT
       Sets the output format of NTOs in RASCI2 SOC analysis to MolDen format.
TYPE:
       Logical
DEFAULT:
       False
OPTIONS:
       True Append MolDen input file at the end of the Q-Chem output file.
RECOMMENDATION:
       Currently, SOC-NTO analysis in RASCI2 only works with MolDen. Other visualization tools are not supported at the moment. Please see the Visualizing Orbitals Using MolDen section for more information.

MOM_METHOD

MOM_METHOD
       Determines the target orbitals with which to maximize the overlap on each SCF cycle.
TYPE:
       INTEGER
DEFAULT:
       MOM
OPTIONS:
       MOM Maximize overlap with the orbitals from the previous SCF cycle. IMOM Maximize overlap with the initial guess orbitals.
RECOMMENDATION:
       If appropriate guess orbitals can be obtained, then IMOM can provide more reliable convergence to the desired solution. 63 Barca G. M. J., Gilbert A. T. B., Gill P. M. W.
J. Chem. Theory Comput.
(2018), 14, pp. 1501.
Link

MOM_PRINT

MOM_PRINT
       Switches printing on within the MOM procedure.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Printing is turned off TRUE Printing is turned on.
RECOMMENDATION:
       None

MOM_START

MOM_START
       Determines when MOM is switched on to preserve orbital occupancies.
TYPE:
       INTEGER
DEFAULT:
       0 (FALSE)
OPTIONS:
       0 (FALSE) MOM is not used n MOM begins on cycle n.
RECOMMENDATION:
       For calculations on excited states, an initial calculation without MOM is usually required to get satisfactory starting orbitals. These orbitals should be read in using SCF_GUESS TRUE and MOM_START = 1.

MOPROP_CONV_1ST

MOPROP_CONV_1ST
       Sets the convergence criteria for CPSCF and 1st order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n<10 Convergence threshold set to 10-n.
RECOMMENDATION:
       None

MOPROP_CONV_2ND

MOPROP_CONV_2ND
       Sets the convergence criterion for second-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n<10 Convergence threshold set to 10-n.
RECOMMENDATION:
       None

MOPROP_DIIS_DIM_SS

MOPROP_DIIS_DIM_SS
       Specified the DIIS subspace dimension.
TYPE:
       INTEGER
DEFAULT:
       20
OPTIONS:
       0 No DIIS. n Use a subspace of dimension n.
RECOMMENDATION:
       None

MOPROP_DIIS

MOPROP_DIIS
       Controls the use of Pulay’s DIIS in solving the CPSCF equations.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       0 Turn off DIIS. 5 Turn on DIIS.
RECOMMENDATION:
       None

MOPROP_ISSC_PRINT_REDUCED

MOPROP_ISSC_PRINT_REDUCED
       Specifies whether the isotope-independent reduced coupling tensor 𝐊 should be printed in addition to the isotope-dependent 𝐉-tensor when calculating indirect nuclear spin-spin couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not print 𝐊. TRUE Print 𝐊.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_DSO

MOPROP_ISSC_SKIP_DSO
       Specifies whether to skip the calculation of the diamagnetic spin-orbit contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate diamagnetic spin-orbit contribution. TRUE Skip diamagnetic spin-orbit contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_FC

MOPROP_ISSC_SKIP_FC
       Specifies whether to skip the calculation of the Fermi contact contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate Fermi contact contribution. TRUE Skip Fermi contact contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_PSO

MOPROP_ISSC_SKIP_PSO
       Specifies whether to skip the calculation of the paramagnetic spin-orbit contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate paramagnetic spin-orbit contribution. TRUE Skip paramagnetic spin-orbit contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_SD

MOPROP_ISSC_SKIP_SD
       Specifies whether to skip the calculation of the spin-dipole contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate spin-dipole contribution. TRUE Skip spin-dipole contribution.
RECOMMENDATION:
       None

MOPROP_MAXITER_1ST

MOPROP_MAXITER_1ST
       The maximum number of iterations for CPSCF and first-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n Set maximum number of iterations to n.
RECOMMENDATION:
       Use the default.

MOPROP_MAXITER_2ND

MOPROP_MAXITER_2ND
       The maximum number of iterations for second-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n Set maximum number of iterations to n.
RECOMMENDATION:
       Use the default.

MOPROP_PERTNUM

MOPROP_PERTNUM
       Set the number of perturbed densities that will to be treated together.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 All at once. n Treat the perturbed densities batch-wise.
RECOMMENDATION:
       Use the default. For large systems, limiting this number may be required to avoid memory exhaustion.

MOPROP_RESTART

MOPROP_RESTART
       Specifies the option for restarting MOProp calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Not a restart calculation. 1 Restart from a previous calculation using the same scratch directory.
RECOMMENDATION:
       Need to also include "SCF_GUESS READ" and "SKIP_SCFMAN TRUE" to ensure the same set of MOs.

MOPROP

MOPROP
       Specifies the job number for MOProp module.
TYPE:
       STRING
DEFAULT:
       0 Do not run the MOProp module.
OPTIONS:
       NMR NMR chemical shielding tensors. STATIC_POLAR Static polarizability. ISSC Indirect nuclear spin–spin coupling tensors. DYN_POLAR Dynamic polarizability. HYPERPOL First hyperpolarizability using Wigner’s 2n+1 rule.
RECOMMENDATION:
       None

MP2_SCALING

MP2_SCALING
       Scales the RI-MP2 correlation energy contribution.
TYPE:
       INTEGER
DEFAULT:
       1000000
OPTIONS:
       n corresponding to a scaling factor of n/106
RECOMMENDATION:
       Use default.

MP3_SCALING

MP3_SCALING
       Scales the RI-MP3 correlation energy contribution.
TYPE:
       INTEGER
DEFAULT:
       1000000
OPTIONS:
       n corresponding to a scaling factor of n/106
RECOMMENDATION:
       Use default.

MRXC_CLASS_THRESH_MULT

MRXC_CLASS_THRESH_MULT
       Controls the of smoothness precision
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       im An integer
RECOMMENDATION:
       A prefactor in the threshold for MRXC error control: im×10-io

MRXC_CLASS_THRESH_ORDER

MRXC_CLASS_THRESH_ORDER
       Controls the of smoothness precision
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       io An integer
RECOMMENDATION:
       The exponent in the threshold of the MRXC error control: im×10-io

MRXC

MRXC
       Controls the use of MRXC.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use MRXC 1 Use MRXC in the evaluation of the XC part
RECOMMENDATION:
       MRXC is very efficient for medium and large molecules, especially when medium and large basis sets are used.

MULTIPOLE_ORDER

MULTIPOLE_ORDER
       Determines highest order of multipole moments to print if wave function analysis requested.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       n Calculate moments to nth order.
RECOMMENDATION:
       Use the default unless higher multipoles are required.

NBO

NBO
       Controls the use of the NBO package.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not invoke the NBO package. 1 Do invoke the NBO package, for the ground state. 2 Invoke the NBO package for the ground state, and also each CIS, RPA, or TDDFT excited state.
RECOMMENDATION:
       None

NL_CORRELATION

NL_CORRELATION
       Specifies a non-local correlation functional that includes non-empirical dispersion.
TYPE:
       STRING
DEFAULT:
       None No non-local correlation.
OPTIONS:
       None No non-local correlation vdW-DF-04 the non-local part of vdW-DF-04 vdW-DF-10 the non-local part of vdW-DF-10 (also known as vdW-DF2) VV09 the non-local part of VV09 VV10 the non-local part of VV10
RECOMMENDATION:
       Do not forget to add the LSDA correlation (PW92 is recommended) when using vdW-DF-04, vdW-DF-10, or VV09. VV10 should be used with PBE correlation. Choose exchange functionals carefully: HF, rPW86, revPBE, and some of the LRC exchange functionals are among the recommended choices.

NL_GRID

NL_GRID
       Specifies the grid to use for non-local correlation.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       Same as for XC_GRID
RECOMMENDATION:
       Use the default unless computational cost becomes prohibitive, in which case SG-0 may be used. XC_GRID should generally be finer than NL_GRID.

NL_VV_B

NL_VV_B
       Sets the parameter b in VV10. This parameter controls the short range behavior of the non-local correlation energy.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to b=n/100
RECOMMENDATION:
       The optimal value depends strongly on the exchange functional used. b=5.9 is recommended for rPW86. For further details see Ref.  1240 Vydrov O. A., Van Voorhis T.
J. Chem. Phys.
(2010), 133, pp. 244103.
Link
.

NL_VV_C

NL_VV_C
       Sets the parameter C in VV09 and VV10. This parameter is fitted to asymptotic van der Waals C6 coefficients.
TYPE:
       INTEGER
DEFAULT:
       89 for VV09 No default for VV10
OPTIONS:
       n Corresponding to C=n/10000
RECOMMENDATION:
       C=0.0093 is recommended when a semi-local exchange functional is used. C=0.0089 is recommended when a long-range corrected (LRC) hybrid functional is used. For further details see Ref.  1240 Vydrov O. A., Van Voorhis T.
J. Chem. Phys.
(2010), 133, pp. 244103.
Link
.

NMOL1

NMOL1
       INTEGER
TYPE:
       Sets the number of molecules of type 1.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

NMOL2

NMOL2
       INTEGER
TYPE:
       Sets the number of molecules of type 2.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

NN_THRESH

NN_THRESH
       The distance cutoff for neighboring fragments (between which CT excitation occurs).
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not include interfragment transitions (ALMO-CIS/TDA) n Include interfragment excitations between pairs of fragments the distances between whom are smaller than n a0 (ALMO-CIS/TDA+CT)
RECOMMENDATION:
       None

NOCI_PRINT

NOCI_PRINT
       Specify the debug print level of NOCI.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       n Positive integer
RECOMMENDATION:
       Increase this for additional debug information.

NOSE_HOOVER_LENGTH

NOSE_HOOVER_LENGTH
       Sets the chain length for the Nosé-Hoover thermostat
TYPE:
       INTEGER
DEFAULT:
       none
OPTIONS:
       n Chain length of n auxiliary variables
RECOMMENDATION:
       Typically 3-6

NOSE_HOOVER_TIMESCALE

NOSE_HOOVER_TIMESCALE
       Sets the timescale (strength) of the Nosé-Hoover thermostat
TYPE:
       INTEGER
DEFAULT:
       none
OPTIONS:
       n Thermostat timescale, as n fs
RECOMMENDATION:
       Smaller values (roughly 100) equate to tighter thermostats but may inhibit rapid sampling. Larger values (1000) allow for more rapid sampling but may take longer to reach thermal equilibrium.

NSEARCH

NSEARCH
       INTEGER
TYPE:
       Sets the number of structures that are generated and optimized.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

NTO_PAIRS

NTO_PAIRS
       Controls the writing of hole/particle NTO pairs for SOC transitions calculated within the RASCI2 SOC analysis section.
TYPE:
       Integer
DEFAULT:
       0
OPTIONS:
       N Write N NTO pairs per SOC transition.
RECOMMENDATION:
       If activated (N>0), a minimum of two NTO pairs will be printed for each transition. Increase the value of N if additional NTOs are desired. Please see Visualization of Natural Transition Orbitals section for more information.

NVO_LIN_CONVERGENCE

NVO_LIN_CONVERGENCE
       Target error factor in the preconditioned conjugate gradient solver of the single-excitation amplitude equations.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n User–defined number.
RECOMMENDATION:
       Solution of the single-excitation amplitude equations is considered converged if the maximum residual is less than 10-n multiplied by the current DIIS error. For the ARS correction, n is automatically set to 1 since the locally-projected DIIS error is normally several orders of magnitude smaller than the full DIIS error.

NVO_LIN_MAX_ITE

NVO_LIN_MAX_ITE
       Maximum number of iterations in the preconditioned conjugate gradient solver of the single-excitation amplitude equations.
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       n User–defined number of iterations.
RECOMMENDATION:
       None.

NVO_METHOD

NVO_METHOD
       Sets method to be used to converge solution of the single-excitation amplitude equations.
TYPE:
       INTEGER
DEFAULT:
       9
OPTIONS:
       n User–defined number.
RECOMMENDATION:
       This is an experimental option. Use the default.

NVO_TRUNCATE_DIST

NVO_TRUNCATE_DIST
       Specifies which atomic blocks of the Fock matrix are used to construct the preconditioner.
TYPE:
       INTEGER
DEFAULT:
       -1
OPTIONS:
       n>0 If distance between a pair of atoms is more than n Ångstroms do not include the atomic block. -2 Do not use distance threshold, use NVO_TRUNCATE_PRECOND instead. -1 Include all blocks. 0 Include diagonal blocks only.
RECOMMENDATION:
       This option does not affect the final result. However, it affects the rate of the PCG algorithm convergence. For small systems, use the default.

NVO_TRUNCATE_PRECOND

NVO_TRUNCATE_PRECOND
       Specifies which atomic blocks of the Fock matrix are used to construct the preconditioner. This variable is used only if NVO_TRUNCATE_DIST is set to -2.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       n If the maximum element in an atomic block is less than 10-n do not include the block.
RECOMMENDATION:
       Use the default. Increasing n improves convergence of the PCG algorithm but overall may slow down calculations.

NVO_UVV_MAXPWR

NVO_UVV_MAXPWR
       Controls convergence of the Taylor series when calculating the Uvv block from the single-excitation amplitudes. If the series is not converged at the nth term, more expensive direct inversion is used to calculate the Uvv block.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n User–defined number.
RECOMMENDATION:
       None.

NVO_UVV_PRECISION

NVO_UVV_PRECISION
       Controls convergence of the Taylor series when calculating the Uvv block from the single-excitation amplitudes. Series is considered converged when the maximum element of the term is less than 10-n.
TYPE:
       INTEGER
DEFAULT:
       11
OPTIONS:
       n User–defined number.
RECOMMENDATION:
       NVO_UVV_PRECISION must be the same as or larger than THRESH.

N_ATOM_TYPE_1

N_ATOM_TYPE_1
       INTEGER
TYPE:
       Sets the number atoms in molecule type 1.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_ATOM_TYPE_2

N_ATOM_TYPE_2
       INTEGER
TYPE:
       Sets the number atoms in molecule type 2.
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_FROZEN_CORE

N_FROZEN_CORE
       Sets the number of frozen core orbitals in a post-Hartree–Fock calculation.
TYPE:
       INTEGER
DEFAULT:
       FC
OPTIONS:
       FC Frozen Core approximation (all core orbitals frozen). n Freeze n core orbitals (if set to 0, all electrons will be active).
RECOMMENDATION:
       Correlated calculations calculations are more efficient with frozen core orbitals. Use default if possible.

N_FROZEN_VIRTUAL

N_FROZEN_VIRTUAL
       Sets the number of frozen virtual orbitals in a post-Hartree–Fock calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Freeze n virtual orbitals.
RECOMMENDATION:
       None

N_I_SERIES

N_I_SERIES
       Sets summation limit for series expansion evaluation of in(x).
TYPE:
       INTEGER
DEFAULT:
       40
OPTIONS:
       n>0
RECOMMENDATION:
       Lower values speed up the calculation, but may affect accuracy.

N_J_SERIES

N_J_SERIES
       Sets summation limit for series expansion evaluation of jn(x).
TYPE:
       INTEGER
DEFAULT:
       40
OPTIONS:
       n>0
RECOMMENDATION:
       Lower values speed up the calculation, but may affect accuracy.

N_MOL_TYPE

N_MOL_TYPE
       INTEGER
TYPE:
       Sets the number of different atom or molecule types.
DEFAULT:
       No default.
OPTIONS:
       User defined : can be 1 or 2.
RECOMMENDATION:
       None

N_MOVES

N_MOVES
       INTEGER
TYPE:
       Sets the number of structural changes/moves on each step.
DEFAULT:
       2
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_SOL

N_SOL
       Specifies number of atoms or orbitals in the $solute section.
TYPE:
       INTEGER
DEFAULT:
       No default.
OPTIONS:
       User defined.
RECOMMENDATION:
       None

N_SWOP

N_SWOP
       INTEGER
TYPE:
       Sets the number atom coordinate swops for atomic cluster search.
DEFAULT:
       No default.
OPTIONS:
       User defined
RECOMMENDATION:
       None

N_WIG_SERIES

N_WIG_SERIES
       Sets summation limit for Wigner integrals.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n<100
RECOMMENDATION:
       Increase n for greater accuracy.

OCCUPATIONS

OCCUPATIONS
       Activates pFON calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Integer occupation numbers 1 Not yet implemented 2 Pseudo-fractional occupation numbers (pFON)
RECOMMENDATION:
       Use pFON to improve convergence for small-gap systems.

OCC_RI_K

OCC_RI_K
       Controls the use of the occ-RI-K approximation for constructing the exchange matrix
TYPE:
       LOGICAL
DEFAULT:
       False Do not use occ-RI-K.
OPTIONS:
       True Use occ-RI-K.
RECOMMENDATION:
       Larger the system, better the performance

OMEGA2

OMEGA2
       Sets the Coulomb attenuation parameter for the long-range component.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to ω2=n/1000, in units of bohr-1
RECOMMENDATION:
       None

OMEGA_GDD_SCALING

OMEGA_GDD_SCALING
       Sets the empirical constant C in ωGDD tuning procedure.
TYPE:
       INTEGER
DEFAULT:
       885
OPTIONS:
       n Corresponding to C=n/1000.
RECOMMENDATION:
       The quantity n = 885 was determined by Lao and Herbert in Ref.  672 Lao K. U., Herbert J. M.
J. Chem. Theory Comput.
(2018), 14, pp. 2955.
Link
using LRC-ωPBE and def2-TZVPP augmented with diffuse functions on non-hydrogen atoms that are taken from Dunning’s aug-cc-pVTZ basis set.

OMEGA_GDD

OMEGA_GDD
       Controls the application of ωGDD tuning for long-range-corrected DFT
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Do not apply ωGDD tuning. TRUE (or 1) Use ωGDD tuning.
RECOMMENDATION:
       The $rem variable OMEGA must also be specified, in order to set the initial range-separation parameter.

OMEGA

OMEGA
       Sets the range-separation parameter, ω, also known as μ, in functionals based on Hirao’s RSH scheme.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to ω=n/1000, in units of bohr-1
RECOMMENDATION:
       None

OMEGA

OMEGA
       Sets the Coulomb attenuation parameter for the short-range component.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to ω=n/1000, in units of bohr-1
RECOMMENDATION:
       None

OSLO

OSLO
       Triggers OSLO procedure after a converged SCF
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Don’t perform OSLO 1 Perform the OSLO procedure
RECOMMENDATION:
       None

OS_ROSCF

OS_ROSCF
       Run an open-shell singlet ROSCF calculation with GEN_SCFMAN.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE OS_ROSCF calculation is performed. FALSE Do not run OS_ROSCF (it will run a close-shell RSCF calculation instead).
RECOMMENDATION:
       Set to TRUE if desired.

PAO_ALGORITHM

PAO_ALGORITHM
       Algorithm used to optimize polarized atomic orbitals (see PAO_METHOD)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Use efficient (and riskier) strategy to converge PAOs. 1 Use conservative (and slower) strategy to converge PAOs.
RECOMMENDATION:
       None

PAO_METHOD

PAO_METHOD
       Controls the type of PAO calculations requested.
TYPE:
       STRING
DEFAULT:
       EPAO For local MP2, EPAOs are chosen by default.
OPTIONS:
       EPAO Find EPAOs by minimizing delocalization function. PAO Do SCF in a molecule-optimized minimal basis.
RECOMMENDATION:
       None

PARI_K

PARI_K
       Controls the use of the PARI-K approximation in the construction of the exchange matrix
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not use PARI-K.
OPTIONS:
       TRUE Use PARI-K.
RECOMMENDATION:
       Use for basis sets aug-cc-pVTZ and larger.

PBHT_ANALYSIS

PBHT_ANALYSIS
       Controls whether overlap analysis of electronic excitations is performed.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform overlap analysis. TRUE Perform overlap analysis.
RECOMMENDATION:
       None

PBHT_FINE

PBHT_FINE
       Increases accuracy of overlap analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE TRUE Increase accuracy of overlap analysis.
RECOMMENDATION:
       None

PDFT_CORRELATION

PDFT_CORRELATION
       Specifies the correlation functional to be used in MC-PDFT calculation.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       NAME Use PDFT_CORRELATION = NAME, where NAME is one of the LDA or GGA correlation functionals listed in Section 5.3.4. This keyword is only invoked when method is set to RDM(PDFT).
RECOMMENDATION:
       In general, consult the literature to guide your selection.

PDFT_EXCHANGE

PDFT_EXCHANGE
       Specifies the exchange functional to be used in MC-PDFT calculation.
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use PDFT_EXCHANGE = NAME, where NAME must be one of the LDA or GGA exchange functionals listed in Section 5.3.3. This keyword is only invoked when method is set to RDM(PDFT).
RECOMMENDATION:
       In general, consult the literature to guide your selection.

PEQS_SWITCH

PEQS_SWITCH
       Inclusion of solvent effects begins when the SCF error falls below 10-PEQS_SWITCH.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       Use the default unless solvent effects need to be incorporated earlier in the SCF procedure.

PE

PE
       Turns PE on.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Perform a PE calculation. False Don’t perform a PE calculation.
RECOMMENDATION:
       Set the $rem variable PE to TRUE to start a PE calculation.

PHESS

PHESS
       Controls whether partial Hessian calculations are performed.
TYPE:
       INTEGER
DEFAULT:
       0 Full Hessian calculation
OPTIONS:
       1 Partial Hessian calculation. 2 Vibrational subsystem analysis (massless). 3 Vibrational subsystem analysis (weighted).
RECOMMENDATION:
       None

PH_FAST

PH_FAST
       Lowers integral cutoff in partial Hessian calculation is performed.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Use default cutoffs
OPTIONS:
       TRUE Lower integral cutoffs
RECOMMENDATION:
       None

PIMC_ACCEPT_RATE

PIMC_ACCEPT_RATE
       Acceptance rate for MC/PIMC simulations when Cartesian or normal-mode displacements are used.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       0<n<100 User-specified rate, given as a whole-number percentage.
RECOMMENDATION:
       Choose acceptance rate to maximize sampling efficiency, which is typically signified by the mean-square displacement (printed in the job output). Note that the maximum displacement is adjusted during the warm-up run to achieve roughly this acceptance rate.

PIMC_MCMAX

PIMC_MCMAX
       Number of Monte Carlo steps to sample.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       User-specified number of steps to sample.
RECOMMENDATION:
       This variable dictates the statistical convergence of MC/PIMC simulations. For converged simulations at least 105 steps is recommended.

PIMC_MOVETYPE

PIMC_MOVETYPE
       Selects the type of displacements used in MC/PIMC simulations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Cartesian displacements of all beads, with occasional (1%) center-of-mass moves. 1 Normal-mode displacements of all modes, with occasional (1%) center-of-mass moves. 2 Levy flights without center-of-mass moves.
RECOMMENDATION:
       Except for classical sampling (MC) or small bead-number quantum sampling (PIMC), Levy flights should be used. For Cartesian and normal-mode moves, the maximum displacement is adjusted during the warm-up run to the desired acceptance rate (controlled by PIMC_ACCEPT_RATE). For Levy flights, the acceptance is solely controlled by PIMC_SNIP_LENGTH.

PIMC_NBEADSPERATOM

PIMC_NBEADSPERATOM
       Number of path integral time slices (“beads”) used on each atom of a PIMC simulation.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       1 Perform classical Boltzmann sampling. >1 Perform quantum-mechanical path integral sampling.
RECOMMENDATION:
       This variable controls the inherent convergence of the path integral simulation. The one-bead limit represents classical sampling and the infinite-bead limit represents exact quantum-mechanical sampling. Using 32 beads is reasonably converged for room-temperature simulations of molecular systems.

PIMC_SNIP_LENGTH

PIMC_SNIP_LENGTH
       Number of “beads” to use in the Levy flight movement of the ring polymer.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       3nPIMC_NBEADSPERATOM User-specified length of snippet.
RECOMMENDATION:
       Choose the snip length to maximize sampling efficiency. The efficiency can be estimated by the mean-square displacement between configurations, printed at the end of the output file. This efficiency will typically, however, be a trade-off between the mean-square displacement (length of statistical correlations) and the number of beads moved. Only the moved beads require recomputing the potential, i.e., a call to Q-Chem for the electronic energy. (Note that the endpoints of the snippet remain fixed during a single move, so n-2 beads are actually moved for a snip length of n. For 1 or 2 beads in the simulation, Cartesian moves should be used instead.)

PIMC_TEMP

PIMC_TEMP
       Temperature, in Kelvin (K), of path integral simulations.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       User-specified number of Kelvin for PIMC or classical MC simulations.
RECOMMENDATION:
       None.

PIMC_WARMUP_MCMAX

PIMC_WARMUP_MCMAX
       Number of Monte Carlo steps to sample during an equilibration period of MC/PIMC simulations.
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       User-specified number of steps to sample.
RECOMMENDATION:
       Use this variable to equilibrate the molecule/ring polymer before collecting production statistics. Usually a short run of roughly 10% of PIMC_MCMAX is sufficient.

PLOT_SPIN_DENSITY

PLOT_SPIN_DENSITY
       Requests the generation of spin densities, ρα and ρβ.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not generate spin density cube files. TRUE Generate spin density cube files.
RECOMMENDATION:
       Set to TRUE if spin densities are desired in addition to total densities. Requires that MAKE_CUBE_FILES be set to TRUE as well, and that one or more total densities is requested in the $plots input section. The corresponding spin densities will then be generated also.

POL_GEOM

POL_GEOM
       Compute forces on the polarized (converged SCFMI) PES.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not compute forces on the polarized PES. TRUE Compute forces on the polarized PES.
RECOMMENDATION:
       Set it to TRUE when optimized geometry or vibrational frequencies on the polarized PES are desired.

POP_BECKE

POP_BECKE
       Controls the printing of atomic Becke populations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Print atomic Becke populations. FALSE Do not print atomic Becke populations.
RECOMMENDATION:
       None

POP_MULLIKEN

POP_MULLIKEN
       Controls running of Mulliken population analysis.
TYPE:
       LOGICAL/INTEGER
DEFAULT:
       TRUE (or 1)
OPTIONS:
       FALSE (or 0) Do not calculate Mulliken populations. TRUE (or 1) Calculate Mulliken populations. 2 Also calculate shell populations for each occupied orbital. 3 Same output as 2 and also orbital densities at the nuclear centers. -1 Calculate Mulliken charges for both the ground state and any CIS, RPA, or TDDFT excited states.
RECOMMENDATION:
       Leave as TRUE, unless excited-state charges are desired. Mulliken analysis is a trivial additional calculation, for ground or excited states.

PRINT_CORE_CHARACTER

PRINT_CORE_CHARACTER
       Determines the print level for the CORE_CHARACTER option.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No additional output is printed. 1 Prints core characters of occupied MOs. 2 Print level 1, plus prints the core character of AOs.
RECOMMENDATION:
       Use the default, unless you are uncertain about what the core character is.

PRINT_DIST_MATRIX

PRINT_DIST_MATRIX
       Controls the printing of the inter-atomic distance matrix
TYPE:
       INTEGER
DEFAULT:
       15
OPTIONS:
       0 Turns off the printing of the distance matrix n Prints the distance matrix if the number of atoms in the molecule is less than or equal to n.
RECOMMENDATION:
       Use default unless distances are required for large systems

PRINT_GENERAL_BASIS

PRINT_GENERAL_BASIS
       Controls print out of built in basis sets in input format
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Print out standard basis set information FALSE Do not print out standard basis set information
RECOMMENDATION:
       Useful for modification of standard basis sets.

PRINT_ORBITALS

PRINT_ORBITALS
       Prints orbital coefficients with atom labels in analysis part of output.
TYPE:
       INTEGER/LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not print any orbitals. TRUE Prints occupied orbitals plus 5 virtual orbitals. NVIRT Number of virtual orbitals to print.
RECOMMENDATION:
       Use true unless more virtual orbitals are desired.

PRINT_QIS

PRINT_QIS
       Requests to dump stuff needed for OpenFermion.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Print stuff for QIS in user directory.
RECOMMENDATION:
       Beware of size of the files.

PRINT_RADII_GYRE

PRINT_RADII_GYRE
       Controls printing of MO centroids and radii of gyration.
TYPE:
       LOGICAL/INTEGER
DEFAULT:
       FALSE
OPTIONS:
       TRUE (or 1) Print the centroid and radius of gyration for each occupied MO and each density. 2 Print centroids and radii of gyration for the virtual MOs as well. FALSE (or 0) Do not calculate these quantities.
RECOMMENDATION:
       None

PROJ_TRANSROT

PROJ_TRANSROT
       Removes translational and rotational drift during AIMD trajectories.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not apply translation/rotation corrections. TRUE Apply translation/rotation corrections.
RECOMMENDATION:
       When computing spectra (see AIMD_NUCL_DACF_POINTS, for example), this option can be used to remove artificial, contaminating peaks stemming from translational and/or rotational motion. Recommend setting to TRUE for all dynamics-based spectral simulations.

PSEUDO_CANONICAL

PSEUDO_CANONICAL
       When SCF_ALGORITHM = DM, this controls the way the initial step, and steps after subspace resets are taken.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use Roothaan steps when (re)initializing TRUE Use a steepest descent step when (re)initializing
RECOMMENDATION:
       The default is usually more efficient, but choosing TRUE sometimes avoids problems with orbital reordering.

PURECART

PURECART
       INTEGER
TYPE:
       Controls the use of pure (spherical harmonic) or Cartesian angular forms
DEFAULT:
       1111 Pure h,g,f,d functions
OPTIONS:
       hgfd Use 1 for pure and 2 for Cartesian.
RECOMMENDATION:
       This is pre-defined for all standard basis sets

QMMM_CHARGES

QMMM_CHARGES
       Controls the printing of QM charges to file.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Writes a charges.dat file with the Mulliken charges from the QM region. FALSE No file written.
RECOMMENDATION:
       Use the default unless running calculations with Charmm where charges on the QM region need to be saved.

QMMM_FULL_HESSIAN

QMMM_FULL_HESSIAN
       Trigger the evaluation of the full QM/MM Hessian.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Evaluates full Hessian. FALSE Hessian for QM-QM block only.
RECOMMENDATION:
       None

QMMM_PRINT

QMMM_PRINT
       Controls the amount of output printed from a QM/MM job.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Limit molecule, point charge, and analysis printing. FALSE Normal printing.
RECOMMENDATION:
       Use the default unless running calculations with Charmm.

QM_MM_INTERFACE

QM_MM_INTERFACE
       Enables internal QM/MM calculations.
TYPE:
       STRING
DEFAULT:
       NONE
OPTIONS:
       MM Molecular mechanics calculation (i.e., no QM region) ONIOM QM/MM calculation using two-layer mechanical embedding JANUS QM/MM calculation using electronic embedding
RECOMMENDATION:
       The ONIOM model and Janus models are described above. Choosing MM leads to no electronic structure calculation. However, when using MM, one still needs to define the $rem variables BASIS and EXCHANGE in order for Q-Chem to proceed smoothly.

QM_MM

QM_MM
       Turns on the Q-Chem/Charmm interface.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Do QM/MM calculation through the Q-Chem/Charmm interface. FALSE Turn this feature off.
RECOMMENDATION:
       Use the default unless running calculations with Charmm.

RASSF_DELTA_ALPHA

RASSF_DELTA_ALPHA
       Sets the number of alpha electrons to remove relative to the reference.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       0 Remove no alpha electrons (use for EA) 1 Remove one alpha electron (use for 1SF, IP) 2 Remove two alpha electrons (use for 2SF, 1SF-IP)
RECOMMENDATION:
       None.

RASSF_DELTA_BETA

RASSF_DELTA_BETA
       Sets the number of beta electrons to add relative to the reference.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       0 Add no beta electrons (use for IP) 1 Add one beta electron (use for 1SF, EA) 2 Add two beta electrons (use for 2SF, 1SF-EA)
RECOMMENDATION:
       None.

RASSF_DO_BLOCH

RASSF_DO_BLOCH
       Determines whether to do effective Hamiltonian analysis.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Skip analysis 1 Do effective Hamiltonian analysis
RECOMMENDATION:
       None.

RASSF_GUESS

RASSF_GUESS
       Determines which initial set of guess vectors to use for Davidson.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 Random orthonormal guess (default for CAS) 1 Identity guess 2 CAS guess (default for RAS)
RECOMMENDATION:
       Starting from a CAS guess is recommended for larger molecules. If Davidson encounters issues with linearly dependent eigenvectors, consider using identity. The random orthonormal guess requires building a large NxN matrix and is therefore only recommended for calculations with fewer determinants.

RASSF_WRITE_EVALS

RASSF_WRITE_EVALS
       Determines whether to write eigenvalues to an output file.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not write eigenvalues to an output file 1 Write eigenvalues to an output file
RECOMMENDATION:
       None.

RASSF_WRITE_EVECS

RASSF_WRITE_EVECS
       Determines whether to write eigenvectors to an output file.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not write eigenvectors to an output file 1 Write eigenvectors to an output file
RECOMMENDATION:
       None.

RAS_ACT_DIFF

RAS_ACT_DIFF
       Sets the number of α versus β electrons and therefore controls the level of excitations used in calculations.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       1 odd number of electrons or cations 0 even number of electrons -1 anions n n<-99 triggers RAS2-SF at DDCI level of excitations n=-451 and n=-452 triggers restart mechanism that restores the last best guess for each state to the number of states requested
RECOMMENDATION:
       Set to 0 would be appropriate for most singlet systems. Only works with RASCI2.

RAS_ACT_OCC

RAS_ACT_OCC
       Sets the number of occupied orbitals to enter the RAS active space.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       n user defined integer
RECOMMENDATION:
       None. Only works with RASCI2

RAS_ACT_ORB

RAS_ACT_ORB
       Sets the user-selected active orbitals (RAS2 orbitals).
TYPE:
       INTEGER ARRAY
DEFAULT:
       From RAS_OCC + 1 to RAS_OCC + RAS_ACT
OPTIONS:
       [i,j,k] The number of orbitals must be equal to the RAS_ACT variable
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_ACT_VIR

RAS_ACT_VIR
       Sets the number of virtual orbitals to enter the RAS active space.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       n user defined integer
RECOMMENDATION:
       None. Only works with RASCI2.

RAS_ACT

RAS_ACT
       Sets the number of orbitals in RAS2 (active orbitals).
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n User-defined integer, n>0
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_AMPL_PRINT

RAS_AMPL_PRINT
       Defines the absolute threshold (×102) for the CI amplitudes to be printed.
TYPE:
       INTEGER
DEFAULT:
       10 0.1 minimum absolute amplitude
OPTIONS:
       n User-defined integer, n0
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_CALC_SOC

RAS_CALC_SOC
       Controls whether to calculate the SOC constants for RAS2 jobs only.
TYPE:
       Integer/Logical
DEFAULT:
       False
OPTIONS:
       False Do not perform the SOC calculation. True Perform the SOC calculation.
RECOMMENDATION:
       This $rem variable is used to control the spin-orbit coupling (SOC) analysis section.

RAS_DO_HOLE

RAS_DO_HOLE
       Controls the presence of hole excitations in the RAS-CI wave function.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Include hole configurations (RAS1 to RAS2 excitations) FALSE Do not include hole configurations
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_DO_PART

RAS_DO_PART
       Controls the presence of particle excitations in the RAS-CI wave function.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Include particle configurations (RAS2 to RAS3 excitations) FALSE Do not include particle configurations
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_ELEC_ALPHA

RAS_ELEC_ALPHA
       Sets the number of spin-α electrons in RAS2 (active electrons).
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n User-defined integer, n>0
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_ELEC_BETA

RAS_ELEC_BETA
       Sets the number of spin-β electrons in RAS2 (active electrons).
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n User-defined integer, n>0
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_ELEC

RAS_ELEC
       Sets the number of electrons in RAS2 (active electrons).
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n User-defined integer, n>0
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_FRAG_SETS

RAS_FRAG_SETS
       Defines the number of orbitals in each disjoint set to perform orbital localization.
TYPE:
       INTEGER ARRAY
DEFAULT:
       [NOcc,NAct,NVir] Number of orbitals within RAS1, RAS2 and RAS3 spaces
OPTIONS:
       [i,j,k] Defines sets of canonical MOs to be localized into n fragments
RECOMMENDATION:
       Setting within RAS1, RAS2 and RAS3 spaces alleviates the computational cost of the localization procedure. It might also result in improved fragment orbitals. Only works with RAS-CI.

RAS_GUESS_CS

RAS_GUESS_CS
       Controls the number of closed shell guess configurations in RAS-CI.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Imposes to start with n closed shell guesses
RECOMMENDATION:
       Only relevant for the computation of singlet states. Only works with RAS-CI.

RAS_NATORB_STATE

RAS_NATORB_STATE
       Saves the natural orbitals of the ith RAS-CI computed state into the .fchk file.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       i Saves the natural orbitals for the ith state
RECOMMENDATION:
       None. Only works with RAS-CI and if GUI = 2.

RAS_NATORB

RAS_NATORB
       Controls the computation of the natural orbital occupancies.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Compute natural orbital occupancies for all states FALSE Do not compute natural orbital occupancies
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_NFRAG_ATOMS

RAS_NFRAG_ATOMS
       Sets the number of atoms in each fragment.
TYPE:
       INTEGER ARRAY
DEFAULT:
       None
OPTIONS:
       [i,j,k] The sum of the numbers must be equal to the total number of atoms in the systems
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_NFRAG

RAS_NFRAG
       If n>0 activates the excitation analysis in RAS-CI
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Number of fragments to be considered
RECOMMENDATION:
       Only for RAS-CI. The printed information level is controlled by RAS_PRINT.

RAS_N_ROOTS

RAS_N_ROOTS
       Sets the number of RAS-CI roots to be computed.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n n>0 Compute n RAS-CI states
RECOMMENDATION:
       None. Only works with RASCI2

RAS_N_SPIN_FLIP

RAS_N_SPIN_FLIP
       Sets the number of spin-flips.
TYPE:
       INTEGER
DEFAULT:
       Maximum number of spin-flips (n=(α-β)/2)
OPTIONS:
       n Do n spin-flips
RECOMMENDATION:
       None.

RAS_OCC

RAS_OCC
       Sets the number of orbitals in RAS1
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined integer, n>0
RECOMMENDATION:
       These are the initial doubly occupied orbitals (RAS1) before including hole type of excitations. The RAS1 space starts from the lowest orbital up to RAS_OCC, i.e. no frozen orbitals option available yet. Only works with RAS-CI.

RAS_OMEGA

RAS_OMEGA
       Sets the Coulomb range-separation parameter within the RAS-CI-srDFT method.
TYPE:
       INTEGER
DEFAULT:
       400 (ω=0.4 bohr-1)
OPTIONS:
       n Corresponding to ω=n/1000, in units of bohr-1
RECOMMENDATION:
       None. Range-separation parameter is typical indicated by ω or μ. Only works with RAS-CI.

RAS_PT2_PARTITION

RAS_PT2_PARTITION
       Specifies the partitioning scheme in RASCI(2)
TYPE:
       INTEGER
DEFAULT:
       1 Davidson-Kapuy (DK) partitioning
OPTIONS:
       2 Epstein-Nesbet (EN) partitioning 0 Do both DK and EN partitionings
RECOMMENDATION:
       Only for RAS-CI if RAS_PT2 is set to true.

RAS_PT2_VSHIFT

RAS_PT2_VSHIFT
       Defines the energy level shift (×103au) in RASCI(2)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n User-defined integer
RECOMMENDATION:
       Only for RAS-CI if RAS_PT2 is set to true.

RAS_PT2

RAS_PT2
       Perform second-order perturbative correction to RAS-CI energy
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Compute RASCI(2) energy corrections FALSE Do not compute RASCI(2) energy corrections
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_ROOTS

RAS_ROOTS
       Sets the number of RAS-CI roots to be computed.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       n n>0 Compute n RAS-CI states
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_SOC_2E

RAS_SOC_2E
       Controls whether to compute two-electron mean-field contribution to RAS-CI SOC.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       FALSE Do not compute two-electron mean-field contribution. TRUE Compute two-electron mean-field contribution.
RECOMMENDATION:
       None.

RAS_SOC_SYM_DENS

RAS_SOC_SYM_DENS
       Controls whether to perform averaging of α and β densities.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not average α and β densities . TRUE Average α and β densities.
RECOMMENDATION:
       None.

RAS_SPIN_MULT

RAS_SPIN_MULT
       Specifies the spin multiplicity of the roots to be computed
TYPE:
       INTEGER
DEFAULT:
       1 Singlet states
OPTIONS:
       0 Compute any spin multiplicity 2n+1 User-defined integer, n0
RECOMMENDATION:
       RAS_SPIN_MULT option is only available for MS=0 systems, that is, with the same number of α and β electrons.

RAS_SRDFT_COR

RAS_SRDFT_COR
       Define short-range correlation functional
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use RAS_SRDFT_COR = NAME, where NAME is one of the short-range correlation functionals listed in Section 5.3.4
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_SRDFT_DAMP

RAS_SRDFT_DAMP
       Sets damping factor (α<1) in the RAS-CI-srDFT method.
TYPE:
       REAL
DEFAULT:
       0.5 (α=0.5)
OPTIONS:
       α Damping factor 0<α<1
RECOMMENDATION:
       Modify in case of convergence issues along the RAS-CI-srDFT iterations. Only works with RAS-CI

RAS_SRDFT_EXC

RAS_SRDFT_EXC
       Define short-range exchange functional
TYPE:
       STRING
DEFAULT:
       No default
OPTIONS:
       NAME Use RAS_SRDFT_EXC = NAME, where NAME is one of the short-range exchange functionals listed in Section 5.3.3
RECOMMENDATION:
       None. Only works with RAS-CI.

RAS_SRDFT_SA_ROOTS

RAS_SRDFT_SA_ROOTS
       Sets the list of roots used to build the state averaged reference density in RAS-CI-srDFT.
TYPE:
       INTEGER ARRAY
DEFAULT:
       All computed states
OPTIONS:
       [i,j,k] List of states.
RECOMMENDATION:
       None. Only works with RAS-CI

RAS_SRDFT

RAS_SRDFT
       Perform short-range density functional RAS-CI calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Compute RASCI-srDFT states and energies FALSE Do not perform a RASCI-srDFT calculation
RECOMMENDATION:
       None. Only works with RAS-CI. RAS_SRDFT_EXC and RAS_SRDFT_COR need to be set.

RATTLE_MAXIT

RATTLE_MAXIT
       Specifies the maximum number of iterations in the RATTLE steps.
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       User-defined
RECOMMENDATION:
       Use the default unless it does not get converged.

RATTLE_THRESH

RATTLE_THRESH
       Specifies the threshold for the convergence in the RATTLE steps.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n 10-n threshold.
RECOMMENDATION:
       Use the default

RCA_PRINT

RCA_PRINT
       Controls the output from RCA SCF optimizations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No print out 1 RCA summary information 2 Level 1 plus RCA coefficients 3 Level 2 plus RCA iteration details
RECOMMENDATION:
       None

RC_R0

RC_R0
       Determines the parameter in the Gaussian weight function used to smooth the density at the nuclei.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Corresponds the traditional delta function spin and charge densities n corresponding to n×10-3 a.u.
RECOMMENDATION:
       We recommend value of 250 for a typical spit valence basis. For basis sets with increased flexibility in the nuclear vicinity the smaller values of r0 also yield adequate spin density.

RDM_CG_CONVERGENCE

RDM_CG_CONVERGENCE
       The minimum threshold for the conjugate gradient solver.
TYPE:
       INTEGER
DEFAULT:
       12
OPTIONS:
       N for a threshold of 10-N
RECOMMENDATION:
       Should be at least (RDM_EPS_CONVERGENCE+2).

RDM_CG_MAXITER

RDM_CG_MAXITER
       Maximum number of iterations for each conjugate gradient computations in the BPSDP algorithm.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       N>0
RECOMMENDATION:
       Use default unless problems arise.

RDM_CONSTRAIN_SPIN

RDM_CONSTRAIN_SPIN
       Indicates if the spin-constraints are enforced.
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       TRUE Enforce spin-constraints. FALSE Do not enforce spin-constraints.
RECOMMENDATION:
       Use default.

RDM_DIAGONALIZER

RDM_DIAGONALIZER
       The algorithm used to diagonalize matrices inside semidefinite programming.
TYPE:
       INTEGER
DEFAULT:
       11
OPTIONS:
       0 Use parallel LAPACK function DSYEV 1 Use parallel LAPACK function DSYEVD 10 Use multiple simultaneous calls to serial LAPACK function DSYEV 11 Use multiple simultaneous calls to serial LAPACK function DSYEVD
RECOMMENDATION:
       Use default. Under certain circumstances (e.g., low symmetry), algorithm 1 may be faster.

RDM_EPS_CONVERGENCE

RDM_EPS_CONVERGENCE
       The threshold for the error in the primal and dual constraints.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       N for a threshold of 10-N
RECOMMENDATION:
       Increase for gradient computations.

RDM_E_CONVERGENCE

RDM_E_CONVERGENCE
       The threshold for the primal-dual energy gap.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       N for a threshold of 10-N
RECOMMENDATION:
       Increase for gradient computations.

RDM_MAXITER

RDM_MAXITER
       Maximum number of diagonalization steps in the BPSDP solver.
TYPE:
       INTEGER
DEFAULT:
       50000
OPTIONS:
       N>0
RECOMMENDATION:
       Increase for computations that are difficult to converge.

RDM_MU_UPDATE_FREQUENCY

RDM_MU_UPDATE_FREQUENCY
       The number of v2RDM iterations after which the penalty parameter μ is updated.
TYPE:
       INTEGER
DEFAULT:
       200
OPTIONS:
       N>0
RECOMMENDATION:
       Change if convergence problems arise.

RDM_ORBOPT_ENERGY_CONVERGENCE

RDM_ORBOPT_ENERGY_CONVERGENCE
       The threshold for energy convergence during orbital optimization.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       N for threshold of 10-N
RECOMMENDATION:
       Tighten for gradient computations.

RDM_ORBOPT_FREQUENCY

RDM_ORBOPT_FREQUENCY
       The number of v2RDM iterations after which the orbital optimization routine is called.
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       N>0
RECOMMENDATION:
       Use default unless convergence problems arise.

RDM_ORBOPT_GRADIENT_CONVERGENCE

RDM_ORBOPT_GRADIENT_CONVERGENCE
       The threshold for the orbital gradient during orbital optimization.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       N for threshold of 10-N
RECOMMENDATION:
       Tighten for gradient computations.

RDM_ORBOPT_MAXITER

RDM_ORBOPT_MAXITER
       The maximum number of orbital optimization steps each time the orbital optimization routine is called.
TYPE:
       INTEGER
DEFAULT:
       20
OPTIONS:
       N>0
RECOMMENDATION:
       Use default unless convergence problems arise.

RDM_POSITIVITY

RDM_POSITIVITY
       Indicates positivity conditions enforced in the v2RDM optimization.
TYPE:
       STRING
DEFAULT:
       DQG
OPTIONS:
       DQG, Two-electron conditions DQGT1 Two-electron conditions plus the T1 partial three-electron conditions DQGT2 Two-electron conditions plus the T2 partial three-electron conditions DQGT1T2 Two-electron conditions plus the T1 and T2 partial three-electron conditions DQG3POS Two-electron conditions plus the full three-electron conditions
RECOMMENDATION:
       For high-accuracy, use DQG3POS or DQGT2, although such computations become impractical for large active spaces. For large active spaces (e.g., n > 16 for CAS(n, n)), use DQG.

RDM_PRINT

RDM_PRINT
       Controls the amount of printing.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Print minimal information. 1 Print information about all iterations.
RECOMMENDATION:
       Use 1 to analyze convergence issues.

RDM_TAU

RDM_TAU
       Step-length parameter used in the BPSDP solver.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       N for a value of 0.1 * N
RECOMMENDATION:
       RDM_TAU should range between 10 and 16 for 1.0τ1.6.

RDM_TPDM_GUESS

RDM_TPDM_GUESS
       Initial guess for the RDMs
TYPE:
       STRING
DEFAULT:
       HF_GUESS
OPTIONS:
       HF_GUESS Use RDMs from Hartree-Fock calculations as the initial density for the semidefinite solver RANDOM_GUESS Use random numbers as the initial density for the semidefinite solver
RECOMMENDATION:
       Use default unless convergence problems arise.

REL_SHIFT

REL_SHIFT
       Corrects the calculated TDDFT excitation energy for scalar relativistic effects.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       Z Corresponding to the atomic number of the core-ionized element.
RECOMMENDATION:
       None

RESPONSE

RESPONSE
       Activate the general response property module.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE (or 0) Don’t activate the general response property module. TRUE (or 1) Activate the general response property module.
RECOMMENDATION:
       None.

RESP_CHARGES

RESP_CHARGES
       Controls the calculations of RESP charges, where chemically equivalent atoms are restricted to have the same atomic charge value.
TYPE:
       INTEGER
DEFAULT:
       NONE
OPTIONS:
       1 Use Lebedev grid points around each atom. 2 Use spherical harmonics grid points around each atom.
RECOMMENDATION:
       NONE

RI_J

RI_J
       Toggles the use of the RI algorithm to compute J.
TYPE:
       LOGICAL
DEFAULT:
       FALSE RI will not be used to compute J.
OPTIONS:
       TRUE Turn on RI for J.
RECOMMENDATION:
       For large (especially 1D and 2D) molecules the approximation may yield significant improvements in Fock evaluation time when used with ARI.

RI_K_GRAD

RI_K_GRAD
       Turn on the nuclear gradient calculations
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do not invoke occ-RI-K based gradient
OPTIONS:
       TRUE Use occ-RI-K based gradient
RECOMMENDATION:
       Use "RI_J false"

RI_K

RI_K
       Toggles the use of the RI algorithm to compute K.
TYPE:
       LOGICAL
DEFAULT:
       FALSE RI will not be used to compute K.
OPTIONS:
       TRUE Turn on RI for K.
RECOMMENDATION:
       For large (especially 1D and 2D) molecules the approximation may yield significant improvements in Fock evaluation time when used with ARI.

ROKS_LEVEL_SHIFT

ROKS_LEVEL_SHIFT
       Introduce a level shift of N/100 hartree to aid DIIS convergence.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No shift N level shift of N/100 hartree.
RECOMMENDATION:
       Use in cases of problematic DIIS convergence.

ROKS

ROKS
       Controls whether ROKS calculation will be performed.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE ROKS is not performed. TRUE ROKS will be performed.
RECOMMENDATION:
       Set to TRUE if ROKS calculation is desired. Make sure that UNRESTRICTED is not set to TRUE.

RPATH_COORDS

RPATH_COORDS
       Determines which coordinate system to use in the IRC search.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 Use mass-weighted coordinates. 1 Use Cartesian coordinates. 2 Use Z-matrix coordinates.
RECOMMENDATION:
       Use the default. Note that use of Z-matrix coordinates requires that geometries be input in Z-matrix format.

RPATH_DIRECTION

RPATH_DIRECTION
       Determines the first direction of the eigenmode to follow. This will not usually be known prior to the Hessian diagonalization.
TYPE:
       INTEGER
DEFAULT:
        1
OPTIONS:
        1 Descend in the positive direction of the eigenmode, then restart in the negative direction. -1 Descend in the negative direction of the eigenmode, then restart in the positive direction.
RECOMMENDATION:
       It is usually not possible to determine in which direction to go a priori, so both directions are automatically considered. A job that reads in the final geometry from the reaction path job will use the final step from the second direction.

RPATH_MAX_CYCLES

RPATH_MAX_CYCLES
       Specifies the maximum number of points to find on the reaction path.
TYPE:
       INTEGER
DEFAULT:
       20
OPTIONS:
       n User-defined number of cycles.
RECOMMENDATION:
       Use more points if the minimum is desired, but not reached using the default.

RPATH_MAX_STEPSIZE

RPATH_MAX_STEPSIZE
       Specifies the maximum step size to be taken (in 0.001 a.u.).
TYPE:
       INTEGER
DEFAULT:
       150 corresponding to a step size of 0.15 a.u..
OPTIONS:
       n Step size = n/1000 a.u.
RECOMMENDATION:
       None.

RPATH_PRINT

RPATH_PRINT
       Specifies the print output level.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       n
RECOMMENDATION:
       Use the default, as little additional information is printed at higher levels. Most of the output arises from the multiple single point calculations that are performed along the reaction pathway.

RPATH_TOL_DISPLACEMENT

RPATH_TOL_DISPLACEMENT
       Specifies the convergence threshold for the step. If a step size is chosen by the algorithm that is smaller than this, the path is deemed to have reached the minimum.
TYPE:
       INTEGER
DEFAULT:
       5000 Corresponding to 0.005 a.u.
OPTIONS:
       n User-defined. Tolerance = n/1000000 a.u.
RECOMMENDATION:
       Use the default. Note that this option only controls the threshold for ending the RPATH job and does nothing to the intermediate steps of the calculation. A smaller value will provide reaction paths that end closer to the true minimum. Use of smaller values without adjusting RPATH_MAX_STEPSIZE, however, can lead to oscillations about the minimum.

RPA

RPA
       Do an RPA calculation in addition to a CIS or TDDFT/TDA calculation.
TYPE:
       LOGICAL/INTEGER
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do an RPA calculation. TRUE Do an RPA calculation. 2 Do an RPA calculation without running CIS or TDDFT/TDA first.
RECOMMENDATION:
       None

S2THRESH

S2THRESH
       Cutoff for neglect of overlap integrals, defined via a two-electron shell-pair threshold of 10-S2THRESH (S2THRESH 14).
TYPE:
       INTEGER
DEFAULT:
       Same as THRESH.
OPTIONS:
       n for a threshold of 10-n.
RECOMMENDATION:
       Increase the value of S2THRESH if the program finds negative eigenvalues for the overlap matrix.

SASF_RPA

SASF_RPA
       Do an SA-SF-CIS/DFT calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do an SA-SF-CIS/DFT calculation. TRUE Do an SA-SF-CIS/DFT calculation (requires ROHF ground state).
RECOMMENDATION:
       None

SAVE_LAST_GPX

SAVE_LAST_GPX
       Save the last 𝐆[𝐏x] when calculating dynamic polarizabilities in order to call the MOProp code in a second run, via MOPROP = 104 (which is otherwise the same as MOPROP = HYPERPOL).
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 False 1 True
RECOMMENDATION:
       None

SAVE_VIBRONIC_PARAMS

SAVE_VIBRONIC_PARAMS
       Save information about excited state which is requested in vibronic spectra simulation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE
RECOMMENDATION:
       TRUE

SCALE_NUCLEAR_CHARGE

SCALE_NUCLEAR_CHARGE
       Scale the nuclear charges.
TYPE:
       INTEGER
DEFAULT:
       0 do not scale (use true atomic numbers)
OPTIONS:
       N scale the nuclear charges in a way that adds a charge of N/100 (in a.u.)
RECOMMENDATION:
       For EOM methods a perturbative correction can be added in conjunction with this option (as noted above), but for other electronic structure methods once simply gets a traditional calculation but with modified nuclear charges.

SCFMI_FREEZE_SS

SCFMI_FREEZE_SS
       Keep the first several fragments unrelaxed in an SCFMI calculation.
TYPE:
       INTEGER
DEFAULT:
       0 (all fragments are active)
OPTIONS:
       n Freeze the first n fragments.
RECOMMENDATION:
       None

SCFMI_MODE

SCFMI_MODE
       Determine whether generalized SCFMI is used and also the property of the working basis.
TYPE:
       INTEGER
DEFAULT:
       0 (“1" is used by basic “EDA2" calculations).
OPTIONS:
       0 AO-block based SCFMI (the original definition of ALMOs). 1 Generalized SCFMI with basis vectors that are non-orthogonal between fragments. 2 Generalized SCFMI with basis vectors that are orthogonal between fragments.
RECOMMENDATION:
       None

SCF_ALGORITHM

SCF_ALGORITHM
       Algorithm used for converging the SCF.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       SGM SGM_LS SGM_QLS
RECOMMENDATION:
       SGM should be used for RO-ΔSCF or ROKS calculations only. SGM_LS is recommended for R- or U-ΔSCF, though it can also be used for RO-ΔSCF or ROKS. SGM_QLS is a slower but more robust option for R- and U-ΔSCF calculations.

SCF_CONVERGENCE

SCF_CONVERGENCE
       SCF is considered converged when the wave function error is less that 10-SCF_CONVERGENCE. Adjust the value of THRESH at the same time. (Starting with Q-Chem 3.0, the DIIS error is measured by the maximum error rather than the RMS error as in earlier versions.)
TYPE:
       INTEGER
DEFAULT:
       5 For single point energy calculations (including BSSE and XSAPT jobs) 7 For job types NMR, STATPOLAR, DYNPOLAR, HYPERPOLAR, and ISSC 8 For most other job types, including geometry optimization, transition-state search, vibrational analysis, CIS/TDDFT calculations, correlated wavefunction methods, energy decomposition analysis (EDA2), etc.
OPTIONS:
       User-defined
RECOMMENDATION:
       Tighter criteria for geometry optimization and vibration analysis. Larger values provide more significant figures, at greater computational cost.

SCF_FINAL_PRINT

SCF_FINAL_PRINT
       Controls level of output from SCF procedure to Q-Chem output file at the end of the SCF.
TYPE:
       INTEGER
DEFAULT:
       0 No extra print out.
OPTIONS:
       0 No extra print out. 1 Orbital energies and break-down of SCF energy. 2 Level 1 plus MOs and density matrices. 3 Level 2 plus Fock matrix.
RECOMMENDATION:
       The break-down of energies is often useful (level 1).

SCF_GUESS_ALWAYS

SCF_GUESS_ALWAYS
       Switch to force the regeneration of a new initial guess for each series of SCF iterations (for use in geometry optimization).
TYPE:
       LOGICAL
DEFAULT:
       False
OPTIONS:
       False Do not generate a new guess for each series of SCF iterations in an optimization; use MOs from the previous SCF calculation for the guess, if available. True Generate a new guess for each series of SCF iterations in a geometry optimization.
RECOMMENDATION:
       Use the default unless SCF convergence issues arise

SCF_GUESS_MIX

SCF_GUESS_MIX
       Controls mixing of LUMO and HOMO to break symmetry in the initial guess. For unrestricted jobs, the mixing is performed only for the alpha orbitals.
TYPE:
       INTEGER
DEFAULT:
       0 (FALSE) Do not mix HOMO and LUMO in SCF guess.
OPTIONS:
       0 (FALSE) Do not mix HOMO and LUMO in SCF guess. 1 (TRUE) Add 10% of LUMO to HOMO to break symmetry. n Add n×10% of LUMO to HOMO (0<n<10).
RECOMMENDATION:
       When performing unrestricted calculations on molecules with an even number of electrons, it is often necessary to break alpha/beta symmetry in the initial guess with this option, or by specifying input for $occupied.

SCF_GUESS_PRINT

SCF_GUESS_PRINT
       Controls printing of guess MOs, Fock and density matrices.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not print guesses. SAD 1 Atomic density matrices and molecular matrix. 2 Level 1 plus density matrices. CORE and GWH 1 No extra output. 2 Level 1 plus Fock and density matrices and, MO coefficients and eigenvalues. READ 1 No extra output 2 Level 1 plus density matrices, MO coefficients and eigenvalues.
RECOMMENDATION:
       None

SCF_GUESS

SCF_GUESS
       Specifies the initial guess procedure to use for the SCF.
TYPE:
       STRING
DEFAULT:
       SAD Superposition of atomic densities 704 Lenthe J. H. Van et al.
J. Comput. Chem.
(2006), 27, pp. 926.
Link
(default for internal basis sets)
AUTOSAD For internally defined or user-customized general basis sets or mixed basis GWH For ROHF jobs with GEN_SCFMAN = FALSE which require a set of orbitals
FRAGMO For fragment jobs such as ALMO-based calculations CORE For special cases that currently can’t be handled by the ones above (e.g. mixed basis with ghost atoms)

OPTIONS:
       CORE Diagonalize core Hamiltonian SAD Superposition of atomic density 704 Lenthe J. H. Van et al.
J. Comput. Chem.
(2006), 27, pp. 926.
Link
SAP Superposition of atomic potentials 700 Lehtola S.
J. Chem. Theory Comput.
(2019), 15, pp. 1593.
Link
(only available with GEN_SCFMAN = TRUE)
AUTOSAD On-the-fly superposition of atomic densities SADMO Purified superposition of atomic densities (available only with standard basis sets) GWH Apply generalized Wolfsberg-Helmholtz approximation READ Read previous MOs from disk FRAGMO Superimposing converged fragment MOs (see Section 12.3)

RECOMMENDATION:
       SAD, AUTOSAD, or SADMO guess for standard basis sets. For either standard or user-customized general basis sets, AUTOSAD is recommended and used as default. If these options fail, use the SAP guess; try the GWH or core Hamiltonian guess only as a last resort. For mixed basis sets, only the AUTOSAD, SAP, GWH, and core Hamiltonian guesses are currently available. For ROHF it can be useful to READ guesses from an SCF calculation on the corresponding cation or anion. Note that because the density is made spherical, this may favor an undesired state for atomic systems, especially transition metals. Use FRAGMO in a fragment MO calculation.

SCF_MINFIND_INCREASEFACTOR

SCF_MINFIND_INCREASEFACTOR
       Controls how the height of the penalty function changes when repeatedly trapped at the same solution
TYPE:
       INTEGER
DEFAULT:
       10100 meaning 1.01
OPTIONS:
       abcde corresponding to a.bcde
RECOMMENDATION:
       If the algorithm converges to a solution which corresponds to a previously located solution, increase both the normalization N and the width lambda of the penalty function there. Then do a restart.

SCF_MINFIND_INITLAMBDA

SCF_MINFIND_INITLAMBDA
       Control the initial width of the penalty function.
TYPE:
       INTEGER
DEFAULT:
       02000 meaning 2.000
OPTIONS:
       abcde corresponding to ab.cde
RECOMMENDATION:
       The initial inverse-width (i.e., the inverse-variance) of the Gaussian to place to fill solution’s well. Measured in electrons-(1). Increasing this will repeatedly converging on the same solution.

SCF_MINFIND_INITNORM

SCF_MINFIND_INITNORM
       Control the initial height of the penalty function.
TYPE:
       INTEGER
DEFAULT:
       01000 meaning 1.000
OPTIONS:
       abcde corresponding to ab.cde
RECOMMENDATION:
       The initial normalization of the Gaussian to place to fill a well. Measured in hartrees.

SCF_MINFIND_MIXENERGY

SCF_MINFIND_MIXENERGY
       Specify the active energy range when doing Active mixing
TYPE:
       INTEGER
DEFAULT:
       00200 meaning 00.200
OPTIONS:
       abcde corresponding to ab.cde
RECOMMENDATION:
       The standard deviation of the Gaussian distribution used to select the orbitals for mixing (centered on the Fermi level). Measured in Hartree. To find less-excited solutions, decrease this value

SCF_MINFIND_MIXMETHOD

SCF_MINFIND_MIXMETHOD
       Specify how to select orbitals for random mixing
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Random mixing: select from any orbital to any orbital. 1 Active mixing: select based on energy, decaying with distance from the Fermi level. 2 Active Alpha space mixing: select based on energy, decaying with distance from the Fermi level only in the alpha space.
RECOMMENDATION:
       Random mixing will often find very high energy solutions. If lower energy solutions are desired, use 1 or 2.

SCF_MINFIND_NRANDOMMIXES

SCF_MINFIND_NRANDOMMIXES
       Control how many random mixes to do to generate new orbitals
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n Perform n random mixes.
RECOMMENDATION:
       This is the number of occupied/virtual pairs to attempt to mix, per separate density (i.e., for unrestricted calculations both alpha and beta space will get this many rotations). If this is negative then only mix the highest 25% occupied and lowest 25% virtuals.

SCF_MINFIND_RANDOMMIXING

SCF_MINFIND_RANDOMMIXING
       Control how to choose new orbitals after locating a solution
TYPE:
       INTEGER
DEFAULT:
       00200 meaning .02 radians
OPTIONS:
       abcde corresponding to a.bcde radians
RECOMMENDATION:
       After locating an SCF solution, the orbitals are mixed randomly to move to a new position in orbital space. For each occupied and virtual orbital pair picked at random and rotate between them by a random angle between 0 and this. If this is negative then use exactly this number, e.g., -15708 will almost exactly swap orbitals. Any number<-15708 will cause the orbitals to be swapped exactly.

SCF_MINFIND_READDISTTHRESH

SCF_MINFIND_READDISTTHRESH
       The distance threshold at which to consider two solutions the same
TYPE:
       INTEGER
DEFAULT:
       00100 meaning 0.1
OPTIONS:
       abcde corresponding to ab.cde
RECOMMENDATION:
       The threshold to regard a minimum as the same as a read in minimum. Measured in electrons. If two minima are closer together than this, reduce the threshold to distinguish them.

SCF_MINFIND_RESTARTSTEPS

SCF_MINFIND_RESTARTSTEPS
       Restart with new orbitals if no minima have been found within this many steps
TYPE:
       INTEGER
DEFAULT:
       300
OPTIONS:
       n Restart after n steps.
RECOMMENDATION:
       If the SCF calculation spends many steps not finding a solution, lowering this number may speed up solution-finding. If the system converges to solutions very slowly, then this number may need to be raised.

SCF_MINFIND_RUNCORR

SCF_MINFIND_RUNCORR
       Run post-SCF correlated methods on multiple SCF solutions
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       If this is set >0, then run correlation methods for all found SCF solutions.
RECOMMENDATION:
       Post-HF correlation methods should function correctly with excited SCF solutions, but their convergence is often much more difficult owing to intruder states.

SCF_MINFIND_WELLTHRESH

SCF_MINFIND_WELLTHRESH
       Specify what SCF_MINFIND believes is the basin of a solution
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       n for a threshold of 10-n
RECOMMENDATION:
       When the DIIS error is less than 10-n, penalties are switched off to see whether it has converged to a new solution.

SCF_NOCRASH

SCF_NOCRASH
       Ensure the calculations continues if the SCF fails to converge for a given structure.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Ensure calculation will continue with next structure. False Calculation will stop.
RECOMMENDATION:
       Use SCF_NOCRASH = TRUE.

SCF_PRINT_FRGM

SCF_PRINT_FRGM
       Controls the output of Q-Chem jobs on isolated fragments.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE The output is printed to the parent job output file. FALSE The output is not printed.
RECOMMENDATION:
       Use TRUE if details about isolated fragments are important.

SCF_PRINT

SCF_PRINT
       Controls level of output from SCF procedure to Q-Chem output file.
TYPE:
       INTEGER
DEFAULT:
       0 Minimal, concise, useful and necessary output.
OPTIONS:
       0 Minimal, concise, useful and necessary output. 1 Level 0 plus component breakdown of SCF electronic energy. 2 Level 1 plus density, Fock and MO matrices on each cycle. 3 Level 2 plus two-electron Fock matrix components (Coulomb, HF exchange , orbital kinetic energies, and DFT exchange-correlation matrices) on each cycle.
RECOMMENDATION:
       Proceed with care; can result in extremely large output files at level 2 or higher. Output of all information is only available in scfman (GEN_SCFMAN = FALSE). If GEN_SCFMAN is set to TRUE and SCF_PRINT > 1, only level 1 plus MO matrices are available in the output. These levels are primarily for program debugging.

SCF_READMINIMA

SCF_READMINIMA
       Read in solutions from a previous SCF metadynamics calculation
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Read in n previous solutions and attempt to locate them all. -n Read in n previous solutions, but only attempt to locate solution n (not available in libnoci).
RECOMMENDATION:
       This may not actually locate all solutions required and will probably locate others too. The SCF will also stop when the number of solutions specified in SCF_SAVEMINIMA are found. Solutions from other geometries may also be read in and used as starting orbitals. If a solution is found and matches one that is read in within SCF_MINFIND_READDISTTHRESH, its orbitals are saved in that position for any future calculations. The algorithm works by restarting from the orbitals and density of a the minimum it is attempting to find. After 10 failed restarts (defined by SCF_MINFIND_RESTARTSTEPS), it moves to another previous minimum and attempts to locate that instead. If there are no minima to find, the restart does random mixing (with 10 times the normal random mixing parameter). Note that in libnoci, previous minima are read using NOCI_REFGEN = 1, whilst the exact solutions are specified as described in Section 4.9.3

SCF_SAVEMINIMA

SCF_SAVEMINIMA
       Turn on SCF metadynamics and specify how many solutions to locate.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not use SCF metadynamics n Attempt to find n distinct SCF solutions.
RECOMMENDATION:
       Perform SCF Orbital metadynamics and attempt to locate n different SCF solutions. Note that these may not all be minima. Many saddle points are often located. The last one located will be the one used in any post-SCF treatments. In systems where there are infinite point groups, this procedure cannot currently distinguish between spatial rotations of different densities, so will likely converge on these multiply.

SEARCH_ATOMIC

SEARCH_ATOMIC
       Perform an optimisation for atomic cluster.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Atomic cluster search will be performed. False Molecular clusters search will be performed.
RECOMMENDATION:
       Use N_SWOP to specify atomic number of atom swops in structure generation.

SEARCH_MOM

SEARCH_MOM
       Allows the search to be performed in conjunction with MOM to explore excited states.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True A search with MOM is performed. False Normal calculation without MOM.
RECOMMENDATION:
       None.

SET_QUADRATIC

SET_QUADRATIC
       Determines whether to include full quadratic response contributions for TDDFT.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Include full quadratic response contributions for TDDFT. FALSE Use pseudo-wave function approach.
RECOMMENDATION:
       The pseudo-wave function approach is usually accurate enough and is free of accidental singularities. Consult Refs.  1341 Zhang X., Herbert J. M.
J. Chem. Phys.
(2015), 142, pp. 064109.
Link
and 895 Ou Q. et al.
J. Chem. Phys.
(2015), 142, pp. 064114.
Link
for additional guidance.

SET_STATE_DERIV

SET_STATE_DERIV
       Sets the excited state index for analytical gradient calculation for geometry optimizations and vibrational analysis with SOS-CIS(D0)
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Select the nth state.
RECOMMENDATION:
       Check to see that the states do no change order during an optimization. For closed-shell systems, either CIS_SINGLETS or CIS_TRIPLETS must be set to false.

SFX_AMP_OCC_A

SFX_AMP_OCC_A
       Defines a custom amplitude guess vector in SF-XCIS method.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n builds a guess amplitude with an α-hole in the nth orbital (requires SFX_AMP_VIR_B).
RECOMMENDATION:
       Only use when default guess is not satisfactory.

SFX_AMP_VIR_B

SFX_AMP_VIR_B
       Defines a user-specified amplitude guess vector in SF-XCIS method.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n builds a guess amplitude with a β-particle in the nth orbital (requires SFX_AMP_OCC_A).
RECOMMENDATION:
       Only use when default guess is not satisfactory.

SF_STATES

SF_STATES
       Controls the number of excited spin-flip states to calculate.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform a SF-ADC calculation
OPTIONS:
       n>0 Number of states to calculate for each irrep or [n1,n2,] Compute n1 states for the first irrep, n2 states for the second irrep, …
RECOMMENDATION:
       Use this variable to define the number of excited states in the case of a spin-flip calculation. SF-ADC is available for ADC(2)-s, ADC(2)-x and ADC(3).

SKIP_CHARGE_SELF_INTERACT

SKIP_CHARGE_SELF_INTERACT
       Ignores the electrostatic interactions among external charges in a QM/MM calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE No electrostatic interactions among external charges. FALSE Computes the electrostatic interactions among external charges.
RECOMMENDATION:
       None

SKIP_CIS_RPA

SKIP_CIS_RPA
       Skips the solution of the CIS, RPA, TDA or TDDFT equations for wave function analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE / FALSE
RECOMMENDATION:
       Set to true to speed up the generation of plot data if the same calculation has been run previously with the scratch files saved.

SKIP_OLD_SCFMAN

SKIP_OLD_SCFMAN
       Skips only old SCF drivers
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Skip only old SCF drivers FALSE Do not skip old SCF drivers
RECOMMENDATION:
       When performing CAP calculations on temporary anions, it may help setting this variable to FALSE.

SMX_GAS_PHASE

SMX_GAS_PHASE
       Converge the gas-phase SCF first before doing calculations with SMx models
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Run SMx calculations directly TRUE Run gas-phase calculation first
RECOMMENDATION:
       Use the default unless solvation free energy is needed. Set it to TRUE if the SCF calculation fails to converge otherwise.

SOLVENT_METHOD

SOLVENT_METHOD
       Sets the preferred solvent method.
TYPE:
       STRING
DEFAULT:
       0
OPTIONS:
       0 Do not use a solvation model. KIRKWOOD Use the Kirkwood-Onsager model (Section 11.2.2). PCM Use an apparent surface charge, polarizable continuum model (Section 11.2.3). ISOSVP Use the isodensity implementation of the SS(V)PE model (Section 11.2.6). COSMO Use COSMO (Section 11.2.8). SM8 Use version 8 of the Cramer-Truhlar SMx model (Section 11.2.9.1). SM12 Use version 12 of the SMx model (Section 11.2.9.2). SMD Use SMD (Section 11.2.9.3). CHEM_SOL Use the Langevin Dipoles model (Section 11.2.10). PEQS Use the Poisson Equation Solver (Section 11.2.11).
RECOMMENDATION:
       Consult the literature (e.g., Ref.  490 Herbert J. M.
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
(2021), 11, pp. e1519.
Link
). PCM is a collective name for a family of models and additional input options may be required in this case, in order to fully specify the model; see Section 11.2.3. Several versions of SM12 are available as well, as discussed in Section 11.2.9.2.

SOS_FACTOR

SOS_FACTOR
       Controls the strength of the opposite-spin component of PT2 correlation energy.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Corresponding to cos=n/106 in Eq. (5.60).
RECOMMENDATION:
       NONE

SOS_UFACTOR

SOS_UFACTOR
       Sets the scaling parameter cU
TYPE:
       INTEGER
DEFAULT:
       151 For SOS-CIS(D), corresponding to 1.51 140 For SOS-CIS(D0), corresponding to 1.40
OPTIONS:
       n cU=n/100
RECOMMENDATION:
       Use the default

SPIN_FLIP_XCIS

SPIN_FLIP_XCIS
       Do a SF-XCIS calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do an SF-XCIS calculation. TRUE Do an SF-XCIS calculation (requires ROHF triplet ground state).
RECOMMENDATION:
       None

SPIN_FLIP

SPIN_FLIP
       Selects whether to perform a standard excited state calculation, or a spin-flip calculation. Spin multiplicity should be set to 3 for systems with an even number of electrons, and 4 for systems with an odd number of electrons.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       None

SRC_DFT

SRC_DFT
       Selects form of the short-range corrected functional.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       1 SRC1 functional. 2 SRC2 functional.
RECOMMENDATION:
       None

SSG

SSG
       Controls the calculation of the SSG wave function.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not compute the SSG wave function 1 Do compute the SSG wave function
RECOMMENDATION:
       See also the UNRESTRICTED and DIIS_SUBSPACE_SIZE $rem variables.

SSS_FACTOR

SSS_FACTOR
       Controls the strength of the same-spin component of PT2 correlation energy.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Corresponding to css=n/106 in Eq. (5.60).
RECOMMENDATION:
       NONE

STABILITY_ANALYSIS

STABILITY_ANALYSIS
       Performs stability analysis for a HF or DFT solution.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform stability analysis. FALSE Do not perform stability analysis.
RECOMMENDATION:
       Set to TRUE when a HF or DFT solution is suspected to be unstable.

STATE_ANALYSIS

STATE_ANALYSIS
       Controls the analysis and export of excited, ionized or electron-attached state densities and orbitals (see 10.2.9 for details).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform excited state analyses. FALSE No excited state analyses or export will be performed.
RECOMMENDATION:
       Set to TRUE, if detailed analysis of the excited, ionized or electron-attached states is required or if density or orbital plots are needed.

STATE_FOLLOW

STATE_FOLLOW
       Turns on state following.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use state-following. TRUE Use state-following.
RECOMMENDATION:
       None.

STEP_EPSILON

STEP_EPSILON
       Scales the size of the occupied/virtual gap imposed by the level-shift by N/100 Hartree.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       N
RECOMMENDATION:
       Use the default unless convergence issues arise, in which case a larger value can be used until the desired state is found. Be aware that increasing the occupied/virtual gap in level-shift algorithms slows convergence so it may be advisable to increase SCF_MAX_CYCLES if large shifts are required.

STEP_PRINT

STEP_PRINT
       Controls the print level for STEP algorithm information.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 Do not print any information about STEP between SCF cycles. 1 Print the level-shift applied at each SCF cycle (R- and U-STEP). 2 Print the level-shift for both mixed and triplet states at each SCF cycle (RO-STEP).
RECOMMENDATION:
       Use the default. Level shifts of 0 indicate that an aufbau criterion is sufficient to determine orbital occupation, and shifts >0 imply non-aufbau selection of the occupied space.

STEP

STEP
       Activates the STEP procedure.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not apply the STEP level-shift algorithm. TRUE Apply the STEP level-shift algorithm.
RECOMMENDATION:
       None

STS_ACCEPTOR

STS_ACCEPTOR
       Define the acceptor molecular fragment.
TYPE:
       STRING
DEFAULT:
       0 No acceptor fragment is defined.
OPTIONS:
       i-j Acceptor fragment is in the ith atom to the jth atom.
RECOMMENDATION:
       Note no space between the hyphen and the numbers i and j.

STS_DONOR

STS_DONOR
       Define the donor fragment.
TYPE:
       STRING
DEFAULT:
       0 No donor fragment is defined.
OPTIONS:
       i-j Donor fragment is in the ith atom to the jth atom.
RECOMMENDATION:
       Note no space between the hyphen and the numbers i and j.

STS_FCD

STS_FCD
       Control the calculation of FCD for ET couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform an FCD calculation. TRUE Include an FCD calculation.
RECOMMENDATION:
       None

STS_FED

STS_FED
       Control the calculation of FED for EET couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform a FED calculation. TRUE Include a FED calculation.
RECOMMENDATION:
       None

STS_FSD

STS_FSD
       Control the calculation of FSD for EET couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform a FSD calculation. TRUE Include a FSD calculation.
RECOMMENDATION:
       For RCIS triplets, FSD and FED are equivalent. FSD will be automatically switched off and perform a FED calculation.

STS_GMH

STS_GMH
       Control the calculation of GMH for ET couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform a GMH calculation. TRUE Include a GMH calculation.
RECOMMENDATION:
       When set to true computes Mulliken-Hush electronic couplings. It yields the generalized Mulliken-Hush couplings as well as the transition dipole moments for each pair of excited states and for each excited state with the ground state.

STS_MOM

STS_MOM
       Control calculation of the transition moments between excited states in the CIS and TDDFT calculations (including SF-CIS and SF-DFT).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate state-to-state transition moments. TRUE Do calculate state-to-state transition moments.
RECOMMENDATION:
       When set to true requests the state-to-state dipole transition moments for all pairs of excited states and for each excited state with the ground state.

SVP_CAVITY_CONV

SVP_CAVITY_CONV
       Determines the convergence value of the iterative isodensity cavity procedure.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       n Convergence threshold set to 10-n.
RECOMMENDATION:
       The default value unless convergence problems arise.

SVP_CHARGE_CONV

SVP_CHARGE_CONV
       Determines the convergence value for the charges on the cavity. When the change in charges fall below this value, if the electron density is converged, then the calculation is considered converged.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       n Convergence threshold set to 10-n.
RECOMMENDATION:
       The default value unless convergence problems arise.

SVP_GUESS

SVP_GUESS
       Specifies how and if the solvation module will use a given guess for the charges and cavity points.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No guessing. 1 Read a guess from a previous Q-Chem solvation computation. 2 Use a guess specified by the $svpirf section from the input
RECOMMENDATION:
       It is helpful to also set SCF_GUESS to READ when using a guess from a previous Q-Chem run.

SVP_MEMORY

SVP_MEMORY
       Specifies the amount of memory for use by the solvation module.
TYPE:
       INTEGER
DEFAULT:
       125
OPTIONS:
       n corresponds to the amount of memory in MB.
RECOMMENDATION:
       The default should be fine for medium size molecules with the default Lebedev grid, only increase if needed.

SVP_PATH

SVP_PATH
       Specifies whether to run a gas phase computation prior to performing the solvation procedure.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 runs a gas-phase calculation and after convergence runs the SS(V)PE computation. 1 does not run a gas-phase calculation.
RECOMMENDATION:
       Running the gas-phase calculation provides a good guess to start the solvation stage and provides a more complete set of solvated properties.

SYMMETRY_DECOMPOSITION

SYMMETRY_DECOMPOSITION
       Determines symmetry decompositions to calculate.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 No symmetry decomposition. 1 Calculate MO eigenvalues and symmetry (if available). 2 Perform symmetry decomposition of kinetic energy and nuclear attraction matrices.
RECOMMENDATION:
       None

SYMMETRY

SYMMETRY
       Controls the efficiency through the use of point group symmetry for calculating integrals.
TYPE:
       LOGICAL
DEFAULT:
       TRUE Use symmetry for computing integrals.
OPTIONS:
       TRUE Use symmetry when available. FALSE Do not use symmetry. This is always the case for RIMP2 jobs
RECOMMENDATION:
       Use the default unless benchmarking. Note that symmetry usage is disabled for RIMP2, FFT, and QM/MM jobs.

SYM_IGNORE

SYM_IGNORE
       Controls whether or not Q-Chem determines the point group of the molecule and reorients the molecule to the standard orientation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Do determine the point group (disabled for RIMP2 jobs).
OPTIONS:
       TRUE/FALSE
RECOMMENDATION:
       Use the default unless you do not want the molecule to be reoriented. Note that symmetry usage is disabled for RIMP2 jobs.

SYM_TOL

SYM_TOL
       Controls the tolerance for determining point group symmetry. Differences in atom locations less than 10-SYM_TOL are treated as zero.
TYPE:
       INTEGER
DEFAULT:
       5 Corresponding to 10-5.
OPTIONS:
       User defined.
RECOMMENDATION:
       Use the default unless the molecule has high symmetry which is not being correctly identified. Note that relaxing this tolerance too much may introduce errors into the calculation.

TAO_DFT_THETA_NDP

TAO_DFT_THETA_NDP
       The parameter n (the exponent) for the value of the fictitious temperature θ=m×10-nEh in TAO-DFT.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n Customize the exponential power for the fictitious temperature.
RECOMMENDATION:
       NONE

TAO_DFT_THETA

TAO_DFT_THETA
       The parameter m (the mantissa) for the value of the fictitious temperature θ=m×10-nEh in TAO-DFT.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       m Customize the mantissa for the fictitious temperature.
RECOMMENDATION:
       NONE

TAO_DFT

TAO_DFT
       Controls whether to use TAO-DFT.
TYPE:
       Boolean
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use TAO-DFT TRUE Use TAO-DFT
RECOMMENDATION:
       NONE

TDDFT_MI

TDDFT_MI
       Perform an TDDFT(MI) calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform an TDDFT(MI) calculation TRUE Perform an TDDFT(MI) calculation
RECOMMENDATION:
       False

TDDFT_NVIRT

TDDFT_NVIRT
       Specifies the number of virtual orbitals included in the XAS TDDFT calculation.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to the lowest energy n virtual orbitals.
RECOMMENDATION:
       None

TDDFT_PCM

TDDFT_PCM
       Controls LR-PCM for TDDFT, i.e., whether or not to add the PCM contributions to the TDDFT eigenvalue problem.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       FALSE Do not do LR-PCM (0th-order solvent correction only). TRUE Perform full LR-PCM.
RECOMMENDATION:
       Assuming that PCM solvation is turned on for the ground state (SOLVENT_METHOD = PCM in the $rem section), then disabling LR-PCM by setting TDDFT_PCM = FALSE will afford a “0th-order” solvation correction, in which solvent-polarized MOs and energy levels are used in what is otherwise equivalent to a gas-phase TDDFT calculation. This is the first step in more sophisticated “nonequilibrium” TDDFT + PCM methods, which are discussed in Section 11.2.3.3. The LR-PCM correction to the excitation energies has some peculiar properties, such as the fact that it vanishes for optically-forbidden states, 490 Herbert J. M.
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
(2021), 11, pp. e1519.
Link
and the state-specific approaches that are discussed in Section 11.2.3.3 are likely preferable.

TDKS_RESTART

TDKS_RESTART
       Restart the calculation by continuing the previous job
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE The TDKS calculation continues from the previous calculation. FALSE The TDKS calculation starts from the beginning.
RECOMMENDATION:
       None.

TDKS

TDKS
       Job control keyword to turn on TDKS calculation
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform a TDKS calculation following a ground-state SCF calculation FALSE Do not perform a TDKS calculation
RECOMMENDATION:
       None.

THRESH_ADIIS_SWITCH

THRESH_ADIIS_SWITCH
       The threshold for switching from ADIIS to DIIS in ADIIS_DIIS calculations
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       n Switching from ADIIS to DIIS when the SCF error is below 10-n
RECOMMENDATION:
       3 or 4 is suitable

THRESH_DIIS_SWITCH

THRESH_DIIS_SWITCH
       The threshold for switching between DIIS extrapolation and direct minimization of the SCF energy is 10-THRESH_DIIS_SWITCH when SCF_ALGORITHM is DIIS_GDM or DIIS_DM. See also MAX_DIIS_CYCLES.
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       User-defined.
RECOMMENDATION:
       None

THRESH_RCA_SWITCH

THRESH_RCA_SWITCH
       The threshold for switching between RCA and DIIS when SCF_ALGORITHM is RCA_DIIS.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       N Algorithm changes from RCA to DIIS when Error is less than 10-N.
RECOMMENDATION:
       None

THRESH

THRESH
       Cutoff for neglect of two electron integrals. 10-THRESH (THRESH 14).
TYPE:
       INTEGER
DEFAULT:
       8 For single point energies. 10 For optimizations and frequency calculations. 14 For coupled-cluster calculations.
OPTIONS:
       n for a threshold of 10-n.
RECOMMENDATION:
       Should be at least three greater than SCF_CONVERGENCE. Increase for more significant figures, at greater computational cost.

TIGHTEN_CONVERG

TIGHTEN_CONVERG
       At the end of the search re-calculate the energies of the optimized structures with tighter SCF convergence criteria.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Additional calculations with tighter SCF convergence performed. False No additional calculations performed.
RECOMMENDATION:
       None.

TIME_STEP

TIME_STEP
       Specifies the molecular dynamics time step, in atomic units (1 a.u.  = 0.0242 fs).
TYPE:
       INTEGER
DEFAULT:
       None.
OPTIONS:
       User-specified.
RECOMMENDATION:
       Smaller time steps lead to better energy conservation; too large a time step may cause the job to fail entirely. Make the time step as large as possible, consistent with tolerable energy conservation.

TRNSS

TRNSS
       Controls whether reduced single excitation space is used.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Use full excitation space.
OPTIONS:
       TRUE Use reduced excitation space.
RECOMMENDATION:
       None

TRTYPE

TRTYPE
       Controls how reduced subspace is specified.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Select orbitals localized on a set of atoms. 2 Specify a set of orbitals. 3 Specify a set of occupied orbitals, include excitations to all virtual orbitals.
RECOMMENDATION:
       None

TRUNC_CI_LEVEL

TRUNC_CI_LEVEL
       Specifies the order of truncated CI to be used in the active space.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not carry out truncated CI 1 CIS 2 CISD 3 CISDT 4 CISDTQ etc.
RECOMMENDATION:
      

TSVDW_SR

TSVDW_SR
       Set custom value of the sR damping parameter
TYPE:
       INTEGER
DEFAULT:
       no default value defined
OPTIONS:
       n Corresponding to n10-4
RECOMMENDATION:
       Use predefined values for supported functionals, otherwise consult Ref.  1191 Tkatchenko A., Scheffler M.
Phys. Rev. Lett.
(2009), 102, pp. 073005.
Link
and other relevant literature.

TSVDW

TSVDW
       Flag to switch on the TS-vdW method
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not apply TS-vdW. 1 Apply the TS-vdW method to obtain the TS-vdW energy. 2 Apply the TS-vdW method to obtain the TS-vdW energy and corresponding gradients.
RECOMMENDATION:
       Since TS-vdW is itself a form of dispersion correction, it should not be used in conjunction with any of the dispersion corrections described in Section 5.7.3.

UNRESTRICTED

UNRESTRICTED
       Controls the use of restricted or unrestricted orbitals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE Closed-shell systems. TRUE Open-shell systems.
OPTIONS:
       FALSE Constrain the spatial part of the alpha and beta orbitals to be the same. TRUE Do not Constrain the spatial part of the alpha and beta orbitals.
RECOMMENDATION:
       Use the default unless ROHF is desired. Note that for unrestricted calculations on systems with an even number of electrons it is usually necessary to break α/β symmetry in the initial guess, by using SCF_GUESS_MIX or providing $occupied information (see Section 4.4 on initial guesses).

USECUBLAS_THRESH

USECUBLAS_THRESH
       Sets threshold of matrix size sent to GPU (smaller size not worth sending to GPU).
TYPE:
       INTEGER
DEFAULT:
       250
OPTIONS:
       n user-defined threshold
RECOMMENDATION:
       Use the default value. Anything less can seriously hinder the GPU acceleration

USER_CONNECT

USER_CONNECT
       Enables explicitly defined bonds.
TYPE:
       STRING
DEFAULT:
       FALSE
OPTIONS:
       TRUE Bond connectivity is read from the $molecule section FALSE Bond connectivity is determined by atom proximity
RECOMMENDATION:
       Set to TRUE if bond connectivity is known, in which case this connectivity must be specified in the $molecule section. This greatly accelerates MM calculations.

USE_INITIAL

USE_INITIAL
       Include input structure as part of the search.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Input structure is included in the search. False Input structure is not included in the search.
RECOMMENDATION:
       None.

USE_LIBPT

USE_LIBPT
       Enable libpt for CCSD(T) calculations in CCMAN2.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       libpt is now used by default in all real-valued CC/EOM-CC calculations

USE_MGEMM

USE_MGEMM
       Use the mixed-precision matrix scheme (MGEMM) if you want to make calculations in your card in single-precision (or if you have a single-precision-only GPU), but leave some parts of the RI-MP2 calculation in double precision)
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE MGEMM disabled TRUE MGEMM enabled
RECOMMENDATION:
       Use when having single-precision cards

USE_RVV10

USE_RVV10
       Used to turn on the rVV10 NLC functional
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Use VV10 NLC (the default for NL_CORRELATION) TRUE Use rVV10 NLC
RECOMMENDATION:
       Set to TRUE if the rVV10 NLC is desired.

VARTHRESH

VARTHRESH
       Controls the temporary integral cut-off threshold, t=10-VARTHRESH×(DIIS error)
TYPE:
       INTEGER
DEFAULT:
       0 Turns VARTHRESH off
OPTIONS:
       n User-defined threshold
RECOMMENDATION:
       3 has been found to be a practical level, and can slightly speed up SCF evaluation.

VCI

VCI
       Specifies the number of quanta involved in the VCI calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       User-defined. Maximum value is 10.
RECOMMENDATION:
       The availability depends on the memory of the machine. Memory allocation for VCI calculation is the square of 2(NVib+NVCI)/NVibNVCI with double precision. For example, a machine with 1.5 GB memory and for molecules with fewer than 4 atoms, VCI(10) can be carried out, for molecule containing fewer than 5 atoms, VCI(6) can be carried out, for molecule containing fewer than 6 atoms, VCI(5) can be carried out. For molecules containing fewer than 50 atoms, VCI(2) is available. VCI(1) and VCI(3) usually overestimated the true energy while VCI(4) usually gives an answer close to the converged energy.

VIBMAN_PRINT

VIBMAN_PRINT
       Controls level of extra print out for vibrational analysis.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Standard full information print out. If VCI is TRUE, overtones and combination bands are also printed. 3 Level 1 plus vibrational frequencies in atomic units. 4 Level 3 plus mass-weighted Hessian matrix, projected mass-weighted Hessian matrix. 6 Level 4 plus vectors for translations and rotations projection matrix.
RECOMMENDATION:
       Use the default.

VIBRONIC_SPECTRA

VIBRONIC_SPECTRA
       Specifies which type of vibronic spectra will be predicted. Should be used in a frequency job (jobtype = Freq).
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 No vibronic spectra is predicted. 1 OPA spectra is calculated. 2 OPE spectra is calculated. 3 RRS spectra is calculated.
RECOMMENDATION:
       Use the default.

WANG_ZIEGLER_KERNEL

WANG_ZIEGLER_KERNEL
       Controls whether to use the Wang-Ziegler non-collinear exchange-correlation kernel in a SF-TDDFT calculation. Set NEW_DFT = TRUE if using a Q-Chem version older than 5.0.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use non-collinear kernel. TRUE Use non-collinear kernel.
RECOMMENDATION:
       None

WAVEFUNCTION_ANALYSIS

WAVEFUNCTION_ANALYSIS
       Controls the running of the default wave function analysis tasks.
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE Perform default wave function analysis. FALSE Do not perform default wave function analysis.
RECOMMENDATION:
       None. This option has no effect on NBO analysis.

WFA_LEVEL

WFA_LEVEL
       Master variable for controlling the amount of output produced by libwfa.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       1 Only perform some population analyses. 2 Also perform exciton analysis and compute natural (transition/difference) orbitals. 3 Also perform charge transfer number analysis. 4 Maximal output (this is needed to reproduce Ref.  603 Kimber P., Plasser F.
Phys. Chem. Chem. Phys.
(2020), 22, pp. 6058.
Link
)

RECOMMENDATION:
       Reduce if you want less print-out.

WFA_ORB_THRESH

WFA_ORB_THRESH
       Controls the number of hole/particle NTO pairs and frontier natural orbital pairs and natural difference orbital pairs exported to the Molden files.
TYPE:
       INTEGER
DEFAULT:
       3
OPTIONS:
       N Export all NTO/NO/NDO pairs with a weight above 10-N.
RECOMMENDATION:
      

WFA_REF_STATE

WFA_REF_STATE
       Controls the reference state for the transition and difference density matrices used by libwfa. This keyword works for CIS/TDDFT/SF-DTDDFT computations. Use CC_STATE_TO_OPT for EOM-CC.
TYPE:
       INTEGER
DEFAULT:
       -1
OPTIONS:
       -1 Use default: ground-state for standard CIS/TDDFT computations, first response state for SF-TDDFT. 0 Reference state N Nth excited state/response state.
RECOMMENDATION:
       NONE

WIG_GRID

WIG_GRID
       Specify angular Lebedev grid for Wigner intracule calculations.
TYPE:
       INTEGER
DEFAULT:
       194
OPTIONS:
       Lebedev grids up to 5810 points.
RECOMMENDATION:
       Larger grids if high accuracy required.

WIG_LEB

WIG_LEB
       Use Lebedev quadrature to evaluate Wigner integrals.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Evaluate Wigner integrals through series summation. TRUE Use quadrature for Wigner integrals.
RECOMMENDATION:
       None

WIG_MEM

WIG_MEM
       Reduce memory required in the evaluation of W(u,v).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use low memory option. TRUE Use low memory option.
RECOMMENDATION:
       The low memory option is slower, so use the default unless memory is limited.

WRITE_WFN

WRITE_WFN
       Specifies whether or not a .wfn file is created, which is suitable for use with AIMPAC. Note that the output to this file is currently limited to f orbitals, which is the highest angular momentum implemented in AIMPAC.
TYPE:
       STRING
DEFAULT:
       (NULL) No output file is created.
OPTIONS:
       filename Specifies the output file name. The suffix .wfn will be appended to this name.
RECOMMENDATION:
       None

XAS_EDGE

XAS_EDGE
       Specifies the nuclear charge of element being excited.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       n Corresponding to the nuclear charge of element being excited.
RECOMMENDATION:
       None

XAS_SCREEN_LEVEL

XAS_SCREEN_LEVEL
       Sets the integral screening procedure for fast TDDFT.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       1 only evaluate integrals that include the inner core basis function on relevant atom(s). 2 only evaluate integrals that include basis functions on relevant atom(s).
RECOMMENDATION:
       1

XCIS

XCIS
       Do an XCIS calculation in addition to a CIS calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do an XCIS calculation. TRUE Do an XCIS calculation (requires ROHF ground state).
RECOMMENDATION:
       None

XC_GRID

XC_GRID
       Specifies the type of grid to use for DFT calculations.
TYPE:
       INTEGER
DEFAULT:
       Functional-dependent; see Table 5.3.
OPTIONS:
       0 Use SG-0 for H, C, N, and O; SG-1 for all other atoms. n Use SG-n for all atoms, n=1,2, or 3 XY A string of two six-digit integers X and Y, where X is the number of radial points and Y is the number of angular points where possible numbers of Lebedev angular points, which must be an allowed value from Table 5.2 in Section 5.5. -XY Similar format for Gauss-Legendre grids, with the six-digit integer X corresponding to the number of radial points and the six-digit integer Y providing the number of Gauss-Legendre angular points, Y=2N2.
RECOMMENDATION:
       Use the default unless numerical integration problems arise. Larger grids may be required for optimization and frequency calculations.

XC_SMART_GRID

XC_SMART_GRID
       Uses SG-0 (where available) for early SCF cycles, and switches to the (larger) target grid specified by XC_GRID for final cycles of the SCF.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE (or 1) Use the smaller grid for the initial cycles. FALSE (or 0) Use the target grid for all SCF cycles.
RECOMMENDATION:
       The use of the smart grid can save some time on initial SCF cycles.

XOPT_SEAM_ONLY

XOPT_SEAM_ONLY
       Orders an intersection seam search only, no minimization is to be performed.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE Find a point on the intersection seam and stop. FALSE Perform a minimization of the intersection seam.
RECOMMENDATION:
       In systems with a large number of degrees of freedom it might be useful to locate the seam first by setting this option to TRUE and using that geometry as a starting point for the minimization.

XOPT_STATE_1, XOPT_STATE_2

XOPT_STATE_1, XOPT_STATE_2
       Specify two electronic states the intersection of which will be searched.
TYPE:
       [INTEGER, INTEGER, INTEGER]
DEFAULT:
       No default value (the option must be specified to run this calculation)
OPTIONS:
       [spin, irrep, state] spin = 0 Addresses states with low spin, see also EE_SINGLETS or IP_STATES,EA_STATES. spin = 1 Addresses states with high spin, see also EE_TRIPLETS. irrep Specifies the irreducible representation to which the state belongs; for example, in the C2v point group, irreps are ordered 1, 2, 3, 4 for A1, A2, B1, and B2, respectively. state Specifies the state number within the irreducible representation, state = 1 means the lowest excited state, state = 2 is the second excited state, etc.. 0, 0, -1 Ground state.
RECOMMENDATION:
       Only intersections of states with different spin or symmetry can be calculated at this time.

XPOL

XPOL
       Perform a self-consistent XPol calculation.
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Perform an XPol calculation. FALSE Do not perform an XPol calculation.
RECOMMENDATION:
       NONE

Z_EXTRAP_ORDER

Z_EXTRAP_ORDER
       Specifies the polynomial order N for Z-vector extrapolation.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform Z-vector extrapolation.
OPTIONS:
       N Extrapolate using an Nth-order polynomial (N>0).
RECOMMENDATION:
       None

Z_EXTRAP_POINTS

Z_EXTRAP_POINTS
       Specifies the number M of old Z-vectors that are retained for use in extrapolation.
TYPE:
       INTEGER
DEFAULT:
       0 Do not perform response equation extrapolation.
OPTIONS:
       M Save M previous Z-vectors for use in extrapolation (M>N)
RECOMMENDATION:
       Using the default Z-vector convergence settings, a (M,N)=(4,2) extrapolation was shown to provide the greatest speedup. At this setting, a 2–3-fold reduction in iterations was demonstrated.