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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

DOMAINS

  • Type: array
  • Default: No Default

DOMAIN_PRINT

Do print the domains?

LOCAL

Do simulate the effects of local correlation techniques?

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

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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