CIS

Performs configuration interaction singles (CIS) computations. Currently unused in Psi4.

General

DIAG_METHOD

• Type: string
• Possible Values: DAVIDSON, FULL
• Default: DAVIDSON

DOMAINS

• Type: array
• Default: No Default

DOMAIN_PRINT

Do ?

• Type: boolean
• Default: false

LOCAL

Do ?

• Type: boolean
• Default: false

LOCAL_AMPS_PRINT_CUTOFF

• Type: double
• Default: 0.60

LOCAL_CUTOFF

• Type: double
• Default: 0.02

LOCAL_GHOST

• Type: integer
• Default: -1

LOCAL_METHOD

• Type: string
• Possible Values: AOBASIS, WERNER
• Default: WERNER

LOCAL_WEAKP

• Type: string
• Possible Values: MP2, NEGLECT, NONE
• Default: MP2

MAXITER

Maximum number of iterations

• Type: integer
• Default: 500

REFERENCE

Reference wavefunction type

• Type: string
• Possible Values: RHF, ROHF, UHF
• Default: RHF

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

Expert

WFN

Wavefunction type

• Type: string
• Possible Values: CCSD, CCSD_T, EOM_CCSD, CIS
• Default: CIS