CCEOM¶
Performs equation-of-motion (EOM) coupled cluster excited state computations.
General¶
CACHELEVEL¶
- Type: integer
- Default: 2
CC3_FOLLOW_ROOT¶
Do ?
- Type: boolean
- Default: false
CC_NUM_THREADS¶
Number of threads
- Type: integer
- Default: 1
COLLAPSE_WITH_LAST¶
Do ?
- Type: boolean
- Default: true
COMPLEX_TOLERANCE¶
- Type: conv double
- Default: 1e-12
EOM_GUESS¶
Specifies a set of single-excitation guess vectors for the EOM-CC procedure. If EOM_GUESS = SINGLES, the guess will be taken from the singles-singles block of the similarity-transformed Hamiltonian, Hbar. If EOM_GUESS = DISK, guess vectors from a previous computation will be read from disk. If EOM_GUESS = INPUT, guess vectors will be specified in user input. The latter method is not currently available.
- Type: string
- Possible Values: SINGLES, DISK, INPUT
- Default: SINGLES
EOM_REFERENCE¶
- Type: string
- Possible Values: RHF, ROHF, UHF
- Default: RHF
E_CONVERGENCE¶
Convergence criterion for excitation energy (change) in the Davidson algorithm for CC-EOM.
- Type: conv double
- Default: 1e-8
FULL_MATRIX¶
Do ?
- Type: boolean
- Default: false
LOCAL_CUTOFF¶
- Type: double
- Default: 0.02
LOCAL_DO_SINGLES¶
Do ?
- Type: boolean
- Default: true
LOCAL_FILTER_SINGLES¶
Do ?
- Type: boolean
- Default: true
LOCAL_GHOST¶
- Type: integer
- Default: -1
LOCAL_METHOD¶
- Type: string
- Possible Values: WERNER, AOBASIS
- Default: WERNER
LOCAL_PRECONDITIONER¶
- Type: string
- Possible Values: HBAR, FOCK
- Default: HBAR
LOCAL_WEAKP¶
- Type: string
- Possible Values: NONE, MP2, NEGLECT
- Default: NONE
NEW_TRIPLES¶
Do ?
- Type: boolean
- Default: true
NUM_AMPS_PRINT¶
Number of important CC amplitudes to print
- Type: integer
- Default: 5
PROP_ROOT¶
Root number (within its irrep) for computing properties. Defaults to highest root requested.
- Type: integer
- Default: 0
PROP_SYM¶
Symmetry of the state to compute properties. Defaults to last irrep for which states are requested.
- Type: integer
- Default: 1
RESTART_EOM_CC3¶
Do ?
- Type: boolean
- Default: false
RHF_TRIPLETS¶
Do ?
- Type: boolean
- Default: false
ROOTS_PER_IRREP¶
Number of excited states per irreducible representation for EOM-CC and CC-LR calculations. Irreps denote the final state symmetry, not the symmetry of the transition.
- Type: array
- Default: No Default
R_CONVERGENCE¶
Convergence criterion for norm of the residual vector in the Davidson algorithm for CC-EOM.
- Type: conv double
- Default: 1e-6
SCHMIDT_ADD_RESIDUAL_TOLERANCE¶
Minimum absolute value above which a guess vector to a root is added to the Davidson algorithm in the EOM-CC iterative procedure.
- Type: conv double
- Default: 1e-3
SEMICANONICAL¶
Convert ROHF MOs to semicanonical MOs
- Type: boolean
- Default: true
SINGLES_PRINT¶
Do print information on the iterative solution to the single-excitation EOM-CC problem used as a guess to full EOM-CC?
- Type: boolean
- Default: false
SS_E_CONVERGENCE¶
Convergence criterion for excitation energy (change) in the Davidson algorithm for the CIS guess to CC-EOM.
- Type: conv double
- Default: 1e-6
SS_R_CONVERGENCE¶
Convergence criterion for norm of the residual vector in the Davidson algorithm for the CIS guess to CC-EOM.
- Type: conv double
- Default: 1e-6
SS_SKIP_DIAG¶
Do ?
- Type: boolean
- Default: false
SS_VECS_PER_ROOT¶
- Type: integer
- Default: 5
T3_WS_INCORE¶
Do ?
- Type: boolean
- Default: false
VECS_PER_ROOT¶
- Type: integer
- Default: 12
Expert¶
EXCITATION_RANGE¶
The depth into the occupied and valence spaces from which one-electron excitations are seeded into the Davidson guess to the CIS (the default of 2 includes all single excitations between HOMO-1, HOMO, LUMO, and LUMO+1). This CIS is in turn the Davidson guess to the EOM-CC. Expand to capture more exotic excited states in the EOM-CC calculation
- Type: integer
- Default: 2