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CCSORT

Sorts integrals for efficiency. Called before (non density-fitted) MP2 and coupled cluster computations.

General

AO_BASIS

The algorithm to use for the \left<VV||VV\right> terms

  • Type: string
  • Possible Values: NONE, DISK, DIRECT
  • Default: NONE

CACHELEVEL

  • Type: integer
  • Default: 2

EOM_REFERENCE

  • Type: string
  • Default: RHF

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

KEEP_OEIFILE

Do retain the input one-electron integrals?

KEEP_TEIFILE

Do retain the input two-electron integrals?

LOCAL

Do ?

LOCAL_CORE_CUTOFF

  • Type: double
  • Default: 0.05

LOCAL_CPHF_CUTOFF

  • Type: double
  • Default: 0.10

LOCAL_CUTOFF

  • Type: double
  • Default: 0.02

LOCAL_DOMAIN_MAG

Do ?

LOCAL_DOMAIN_POLAR

Do ?

LOCAL_DOMAIN_SEP

Do ?

LOCAL_FILTER_SINGLES

Do ?

LOCAL_METHOD

  • Type: string
  • Default: WERNER

LOCAL_PAIRDEF

  • Type: string
  • Default: BP

LOCAL_WEAKP

  • Type: string
  • Default: NONE

OMEGA

Energy of applied field [au] for dynamic properties

  • Type: array
  • Default: No Default

PROPERTY

  • Type: string
  • Default: POLARIZABILITY

REFERENCE

Reference wavefunction type

  • Type: string
  • Default: RHF

SEMICANONICAL

Convert ROHF MOs to semicanonical MOs

Expert

WFN

Wavefunction type

  • Type: string
  • Default: No Default