B.3.1 Overview

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.

CNEO
       Enable a CNEO calculation
TYPE:
       INTEGER
DEFAULT:
       0 No CNEO calculation.
OPTIONS:
       1 Enable a CNEO calculation. 0 Disable a CNEO calculation.
RECOMMENDATION:
       Use currently only for a single NEO center.

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
       Specify the size of the truncated virtual space
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       $m$ The total number of the CL-truncated virtuals is $m\times n_{\text{occ}}^{\text{active}}$
RECOMMENDATION:
       Use the default; set it to a larger value if higher accuracy is requested.

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
       Sets the number of ionized target states derived by removing $\alpha$ electron ($M_S=-\frac{1}{2}$).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/$\alpha$ states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ ionized states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

CVS_IP_BETA
       Sets the number of ionized target states derived by removing $\beta$ electron ($M_S=\frac{1}{2}$, default for CVS-IP).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP/$\beta$ states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ ionized states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

CVS_IP_STATES
       Sets the number of core-ionized states to find. By default, $\beta$ 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

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_SUBSPACE_SIZE
       Controls the size of the DIIS subspace during the SCF.
TYPE:
       INTEGER
DEFAULT:
       10
OPTIONS:
       User-defined
RECOMMENDATION:
       None.

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
       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
       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
       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
       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
       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
       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
       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.

EP_FACTOR
       Controls the strength of the electron-proton component of the NEO-MP2 correlation energy.
TYPE:
       INTEGER
DEFAULT:
       1000000
OPTIONS:
       $n$ Corresponding to $c_{\mathrm{ep}}=n/{10}^6$.
RECOMMENDATION:
       NONE

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
       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
       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. (11.106)] FALSE Use the original energy functional [Eq. (11.100)]
RECOMMENDATION:
       Use the default to achieve savings in computational costs

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

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
       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, ¹²⁹⁰ Valeev E. F. et al.
J. Am. Chem. Soc.
(2006), 128, pp. 9882. Link which is equivalent to the FMO approach introduced in Section 10.14.2.5 FODFT Calculate electronic coupling using fragment orbital DFT
RECOMMENDATION:
       NONE

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

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
       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
       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, $Y=2N^2$.
RECOMMENDATION:
       Larger grids may be required if the SAP guess is poor.

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 POINT_GROUP_SYMMETRY = FALSE with geometry optimization.

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
       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
       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
       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
       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
       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
       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. ⁶⁸ Barca G. M. J., Gilbert A. T. B., Gill P. M. W.
J. Chem. Theory Comput.
(2018), 14, pp. 1501. Link

MSDFT_METHOD
       Specify the scheme for ALMO(MSDFT)
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       1 The original MSDFT scheme [Eq. (10.182)] 2 The ALMO(MSDFT2) approach [Eq. (10.185)]
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
       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
       Determine the mixing coefficient. $\alpha$ = 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
       This keyword is used to set the liner dependency threshold for nuclear basis sets. It is defined as ${10}^{-\mathrm{NEO}\mathrm{\_}\mathrm{BASIS}\mathrm{\_}\mathrm{LIN}\mathrm{\_}\mathrm{DEP}\mathrm{\_}\mathrm{THRESH}}$.
TYPE:
       DOUBLE
DEFAULT:
       5.0
OPTIONS:
       User-defined
RECOMMENDATION:
       No recommendation.

NEO_CCSD_CONVERGENCE
       NEO-RICCSD is considered converged when the energy error is less than ${10}^{-\mathrm{NEO}\mathrm{\_}\mathrm{CCSD}\mathrm{\_}\mathrm{CONVERGENCE}}$.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       User-defined
RECOMMENDATION:
       None

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
       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
       Energy convergence criteria in the NEO-SCF calculations so that the difference in energy between electronic and protonic iterations is less than ${10}^{-\mathrm{NEO}\mathrm{\_}\mathrm{E}\mathrm{\_}\mathrm{CONV}}$.
TYPE:
       INTEGER
DEFAULT:
       8
OPTIONS:
       User-defined
RECOMMENDATION:
       Tighter criteria for geometry optimization are recommended.

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_MSDFT
       Enable a NEO-MSDFT calculation
TYPE:
       INTEGER
DEFAULT:
       0 No NEO-MSDFT calculation.
OPTIONS:
       1 Enable a NEO-MSDFT calculation. 0 Disable a NEO-MSDFT calculation.
RECOMMENDATION:
       See Section 13.5.2.3 for details on customizing a NEO-MSDFT calculation.

NEO_N_SCF_CONVERGENCE
       NEO-SCF is considered converged when the nuclear wave function error is less that ${10}^{-\mathrm{NEO}\mathrm{\_}\mathrm{N}\mathrm{\_}\mathrm{SCF}\mathrm{\_}\mathrm{CONVERGENCE}}$.
TYPE:
       INTEGER
DEFAULT:
       7
OPTIONS:
       User-defined
RECOMMENDATION:
       None.

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
       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_RIMP2
       Enable a NEO-MP2 or NEO-OOMP2 calculation.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       2 Perform a NEO-OOMP2 calclulation. 1 Perform a NEO-MP2 calculation. 0 Disable this option.
RECOMMENDATION:
       Both electronic and protonic auxiliary basis sets must be specified.

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
       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 $n$th NEO vibronic excited state with dominant electronic character.
RECOMMENDATION:
       Make sure enough roots are requested by the CIS_N_ROOTS keyword because the vibronic excited states with dominant protonic character usually come before.

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 CIS_STATE_DERIV. Consult the keyword NEO_SET_ESTATE if geometry optimization is desired for a vibronic excited state with dominant electronic character.

NEO_SIMULTANEOUS_SCF
       Enables simultaneous optimization algorithm.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       None.

NEO_STEPWISE_SCF_STEPS
       Specifies the number of NEO-SCF stepwise/alternating macro-iterations to perform before switching to simultaneous algorithm.
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       User-defined
RECOMMENDATION:
       The rate of convergence of the NEO-SCF procedure is dependent on the initial guess for the electronic and protonic orbitals. For especially difficult systems, we recommend performing at least one round of stepwise optimization before beginning simultaneous.

NEO_VPP
       This keyword is used to control whether to remove $J-K$ terms from the nuclear Fock matrix and the corresponding kernel terms for NEO excited state methods. Note that the purpose for the removal of these terms in the case of one quantum proton is to save on computational cost.
TYPE:
       LOGICAL/INTEGER
DEFAULT:
       TRUE
OPTIONS:
       TRUE (or 1) Enable this option (include nuclear $J-K$ terms). FALSE (or 0) Disable this option (remove nuclear $J-K$ terms).
RECOMMENDATION:
       Set NEO_VPP = 0 only in the case of one quantum hydrogen.

NEO_ZVEC_CG_CONV
       The convergence threshold (${10}^{-\mathrm{NEO}\mathrm{\_}\mathrm{ZVEC}\mathrm{\_}\mathrm{CG}\mathrm{\_}\mathrm{CONV}}$) 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
       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
       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
       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_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 $\text{HOMO}-n+1$ to HOMO) and $n$ frontier virtual orbitals (from LUMO to $\text{LUMO}+n-1$) for both donor and acceptor
RECOMMENDATION:
       None

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

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
       NEO-SCF is considered converged when the electronic wave function error is less that ${10}^{-\mathrm{SCF}\mathrm{\_}\mathrm{CONVERGENCE}}$. 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.

SCS
       Set the type of spin-component scaling.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       1 Turns on spin-component scaling with SCS ($c_{\mathrm{ss}}=0.33$, $c_{\mathrm{os}}=1.2$). 2 Turns on spin-component scaling with SOS ($c_{\mathrm{ss}}=0.0$, $c_{\mathrm{os}}=1.2$ for MP2, $c_{\mathrm{os}}=1.3$ for OOMP2). 3 arbitrary SCS (set with SSS_FACTOR and SOS_FACTOR). 0 no spin-component scaling.
RECOMMENDATION:
       NONE

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

SOS_FACTOR
       Controls the strength of the opposite-spin component of the MP2 electron-electron correlation energy.
TYPE:
       INTEGER
DEFAULT:
       1000000
OPTIONS:
       $n$ Corresponding to $c_{\mathrm{os}}=n/{10}^6$.
RECOMMENDATION:
       NONE

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.

SSS_FACTOR
       Controls the strength of the same-spin component of the MP2 electron-electron correlation energy.
TYPE:
       INTEGER
DEFAULT:
       1000000
OPTIONS:
       $n$ Corresponding to $c_{\mathrm{ss}}=n/{10}^6$.
RECOMMENDATION:
       NONE

THRESH_DP_SWITCH
       The threshold for turning off damping in SCF iterations is ${10}^{-\text{THRESH\_DP\_SWITCH}}$ 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
       The threshold for turning off level-shifting in DIIS is ${10}^{-\text{THRESH\_LS\_SWITCH}}$ when SCF_ALGORITHM is set to LS_DIIS. See also MAX_LS_CYCLES.
TYPE:
       INTEGER
DEFAULT:
       4
OPTIONS:
       User-defined.
RECOMMENDATION:
       None

UNRESTRICTED
       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 $\alpha$/$\beta$ symmetry in the initial guess, by using SCF_GUESS_MIX or providing $occupied information (see Section 4.4 on initial guesses).

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

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, $Y=2N^2$.
RECOMMENDATION:
       Use the default unless numerical integration problems arise. Larger grids may be required for optimization and frequency calculations.

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

HARM_FORCE
       Sets the force constant for harmonic confiner, in units of N/m.
TYPE:
       INTEGER
DEFAULT:
       No default
OPTIONS:
       User defined
RECOMMENDATION:
       None

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

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
       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

CIS_SOC
       Controls the roots of performing TDDFT/TDA-SOC calculation.
TYPE:
       INTEGER/LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform the calculation. $N$ Solve the $N$ lowest spin-adiabatic states of TDDFT/TDA-SOC.
RECOMMENDATION:
       Less than or equal to $4\times$CIS_N_ROOTS. TDDFT/TDA-SOC first performs a standard TDDFT/TDA calculation so as to generate an initial guess before rerunning the diagonalization to generate the spin adiabats. Therefore, it is a good idea to perform a stand-alone normal TDDFT/TDA calculation and generate the excited spin-diabats and check the desired range of energies, before generating the excited spin-adiabats.

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

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

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
       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 $N_{\text{occ}}-1$.

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)

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
       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
       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.

REL_X2C_FD_DISPLACEMENT
       Controls finite difference step for calulating W
TYPE:
       INTEGER
DEFAULT:
       100
OPTIONS:
       $n$ Set finite difference step to $n\times {10}^{-6}$
RECOMMENDATION:
       None

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
       Control the phase angle of the complex $\lambda$ 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
       Control the magnitude of the $\lambda$ 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 $\lambda$.

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.

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

EDA_NOCV_QUADRATURE
       Number of quadratures used to integrate effective fock matrix
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       1 Use 1 quadrature 3 Use 3 quadratures 5 Use 5 quadratures
RECOMMENDATION:
       Most of the time, one quadrature is enough. However, in cases where the NOCV energy decreases are very different from the corresponding COVP results, it is recommended to increase the quadrature numbers.

EDA_NOCV_THRESH
       Specifies the significance above which the NOCVs will be saved
TYPE:
       INTEGER
DEFAULT:
       500
OPTIONS:
       $N$ NOCVs that contributes more than $0.001\times N$ kJ/mol in energy decrease will be saved
RECOMMENDATION:
       None

EDA_NOCV
       Perform NOCV analysis
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not do NOCV analysis TRUE Do NOCV analysis
RECOMMENDATION:
       None

EDA_PCT_A
       Perform perturbative CT analysis
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform perturbative CT analysis TRUE Perform perturbative CT analysis
RECOMMENDATION:
       Set to TRUE to perform perturbative CT analysis

EDA_POL_A
       Perform EDA for polarization process
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform EDA for polarization process TRUE Perform EDA for polarization process
RECOMMENDATION:
       Set to TRUE to perform EDA for polarization process

EDA_SAVE_COVP
       Save significant COVPs or not
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not save significant COVPs TRUE Save significant COVPs
RECOMMENDATION:
       Set to TRUE to save COVPs. Note that REMs for plotting cube files need also be set

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

EDA_VCT_A
       Perform non-perturbative CT analysis
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not perform non-perturbative CT analysis TRUE Perform non-perturbative CT analysis.
RECOMMENDATION:
       Set to TRUE to perform non-perturbative CT analysis

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

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

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

RESPONSE_POLAR
       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

DFT_D
       Controls the empirical dispersion correction to be added.
TYPE:
       LOGICAL
DEFAULT:
       None
OPTIONS:
       FALSE (or 0) Do not apply the DFT-D3 scheme D3_ZERO DFT-D3(0) dispersion correction from Grimme et al. ⁴⁵⁰ Grimme S. et al.
J. Chem. Phys.
(2010), 132, pp. 154104. Link D3_BJ DFT-D3(BJ) dispersion correction from Grimme et al. ⁴⁵² 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. ¹¹³⁶ 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. ¹¹⁹⁰ 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. ¹¹⁹⁰ 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. ¹³⁷⁸ Witte J. et al.
J. Chem. Theory Comput.
(2017), 13, pp. 2043. Link D3 Automatically select the “best” available D3 dispersion correction
RECOMMENDATION:
       None

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. Also consult Section 8.10 for more details.

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

ADC_C_T
       Set the spin-opposite scaling parameter $c_T$ 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 $c_T=1.3$.
OPTIONS:
       $n$ Corresponding to $n\cdot {10}^{-3}$
RECOMMENDATION:
       Use the default.

ADC_C_X
       Set the spin-opposite scaling parameter $c_x$ 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 $c_x=0.9$ for ADC(2)-x.
OPTIONS:
       $n$ Corresponding to $n\cdot {10}^{-3}$
RECOMMENDATION:
       Use the default.

ADC_DAVIDSON_CONV
       Controls the convergence criterion of the Davidson procedure.
TYPE:
       INTEGER
DEFAULT:
       $6$ Corresponding to ${10}^{-6}$
OPTIONS:
       $n\le 12$ Corresponding to ${10}^{-n}$.
RECOMMENDATION:
       Use the default unless higher accuracy is required or convergence problems are encountered.

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

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:
       $n\le 14$ 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
       When setting ADC_DENSITY_ORDER = 4, this keyword controls the maximum number of DIIS iterations carried out in the $\mathrm{\Sigma }(4+)$ procedure.
TYPE:
       INTEGER
DEFAULT:
       1000
OPTIONS:
       $n$ User-defined integer.
RECOMMENDATION:
       Use the default value.

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 $\mathrm{\Sigma }(4)$ 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 $\mathrm{\Sigma }(4+)$ procedure
RECOMMENDATION:
       In case of IP-ADC(3) calculations, employing the $\mathrm{\Sigma }(4+)$ scheme provides more accurate ionization potentials and ionized state dipole moments.

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

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
       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 $N^6$-scaling tensor contractions. This will reduce the memory requirement by $\sim$10 %. FALSE Precompute all possible $N^6$-scaling intermediates. This will speed up ADC(3) calculations considerably (by a factor of $\sim$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
       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
       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 10.2.11 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
       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
       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
       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
       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
       Controls the calculation of excited, ionized or electron-attached state properties (currently only dipole moments and ${\widehat{r}}^2$ 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
       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
       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 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
       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
       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.   1233 Subotnik J. E., Shenvi N.
J. Chem. Phys.
(2011), 134, pp. 024105. Link , 1236 Subotnik J. E.
J. Phys. Chem. A
(2011), 114, pp. 12083. Link , 709 Landry B. R., Subotnik J. E.
J. Chem. Phys.
(2012), 137, pp. 22A513. Link for more detail.

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
       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
       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
       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
       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. (12.71).
RECOMMENDATION:
       A threshold of $85\%$ gives a good trade-off of computational time and accuracy for organic molecules.

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
       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
       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
       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
       Specifies the value of the fictitious electronic mass $\mu$, in atomic units, where $\mu$ has dimensions of (energy)$\times$(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. 519 Herbert J. M., Head-Gordon M.
J. Chem. Phys.
(2004), 121, pp. 11542. Link for examples and discussion.

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
       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
       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 ($\ge 1000$) allow for more rapid sampling but may take longer to reach thermal equilibrium.

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. QCMD Meyer-Miller nonadiabatic 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. QCMD initiates Meyer-Miller nonadiabatic dynamics methods including the symmetric quasiclassical approach or the traditional Ehrenfest method.

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
       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. $1\le n\le \text{AIMD\_STEPS}$ Compute dipole auto-correlation function for last $n$ timesteps of the trajectory.
RECOMMENDATION:
       If the DACF is desired, set equal to the value of AIMD_STEPS.