7.11.18 EOM-CC Job Control

EE_STATES
       Sets the number of excited state roots to find. For closed-shell reference, defaults into EE_SINGLETS. For open-shell references, specifies all low-lying states.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any excited states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ excited states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

EE_SINGLETS
       Sets the number of singlet 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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ excited states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

EE_TRIPLETS
       Sets the number of triplet 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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ excited states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ doubly spin-flipped states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

IP_STATES
       Sets the number of ionized target states roots to find. By default, $\beta$ electron will be removed (see EOM_IP_BETA).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any IP states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ ionized states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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

IP_BETA
       Sets the number of ionized target states derived by removing $\beta$ electron ($M_S=\frac{1}{2}$, default for EOM-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

EA_STATES
       Sets the number of attached target states roots to find. By default, $\beta$ electron will be attached (see EA_BETA).
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any EA states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ EA states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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

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

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DIP states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DIP singlet states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DIP triplet states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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

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

DIP_AB_STATES
       Sets the number of $M_S=0$ DIP roots (remove one $\alpha$ and one $\beta$ electron) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DIP $M_S=0$ states.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DIP states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DIP states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DEA singlet states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DEA triplet states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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

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

DEA_AB_STATES
       Sets the number of $M_S=0$ DEA roots (one $\alpha$ and one $\beta$ electron) to find.
TYPE:
       INTEGER/INTEGER ARRAY
DEFAULT:
       0 Do not look for any DEA $M_S=0$ transitions.
OPTIONS:
       $[i,j,k\mathrm{\dots }]$ Find $i$ DEA $\alpha \beta$ states in the first irrep, $j$ states in the second irrep etc.
RECOMMENDATION:
       None

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_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.

EOM_SHIFT
       Specifies energy shift in EOM calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       $n$ corresponds to $n\cdot {10}^{-3}$ hartree shift (i.e., 11000 = 11 hartree); solve for eigenstates around this value.
RECOMMENDATION:
       Not available in CCMAN.

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
       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_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_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
       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_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_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 $abc\times {10}^{-(de+2)}$, i.e., 02505->2.5$\times {10}^{-6}$
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_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
       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_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

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

SCALE_NUCLEAR_CHARGE
       Scales charge of each nuclei by a certain value. The nuclear repulsion energy is calculated for the unscaled nuclear charges.
TYPE:
       INTEGER
DEFAULT:
       0 No scaling.
OPTIONS:
       $n$ A total positive charge of (1+$n/100$)e is added to the molecule.
RECOMMENDATION:
       NONE

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.

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

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_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