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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 ?

LOCAL

Do ?

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.

Expert

WFN

Wavefunction type

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

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