CIS¶
Performs configuration interaction singles (CIS) computations. Currently unused in Psi4.
General¶
DIAG_METHOD¶
Diagonalization method for the CI matrix
- Type: string
- Possible Values: DAVIDSON, FULL
- Default: DAVIDSON
DOMAIN_PRINT¶
Do print the domains?
- Type: boolean
- Default: false
LOCAL_AMPS_PRINT_CUTOFF¶
Cutoff value for printing local amplitudes
- Type: double
- Default: 0.60
LOCAL_CUTOFF¶
Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996).
- Type: double
- Default: 0.02
LOCAL_GHOST¶
- Type: integer
- Default: -1
LOCAL_METHOD¶
Type of local-CIS scheme to be simulated. WERNER selects the method developed by H.-J. Werner and co-workers, and AOBASIS selects the method developed by G.E. Scuseria and co-workers.
- Type: string
- Possible Values: AOBASIS, WERNER
- Default: WERNER
LOCAL_WEAKP¶
Desired treatment of “weak pairs” in the local-CIS method. A value of NEGLECT ignores weak pairs entirely. A value of NONE treats weak pairs in the same manner as strong pairs. A value of MP2 uses second-order perturbation theory to correct the local-CIS energy computed with weak pairs ignored.
- Type: string
- Possible Values: MP2, NEGLECT, NONE
- Default: MP2
ROOTS_PER_IRREP¶
The number of electronic states to computed, per irreducible representation
- Type: array
- Default: No Default
R_CONVERGENCE¶
Convergence criterion for CIS wavefunction.
- Type: conv double
- Default: 1e-7