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TRANSQT2

Performs transformations of integrals into the molecular orbital (MO) basis. This module is currently used by the (non-density fitted) MP2 and coupled cluster codes, but it is being phased out.

General

AO_BASIS

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

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

DELETE_TEI

Boolean to delete the SO-basis two-electron integral file after the transformation

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

REFERENCE

Reference wavefunction type

  • Type: string
  • Default: RHF

SEMICANONICAL

Convert ROHF MOs to semicanonical MOs

Expert

CACHELEVEL

Controls how to cache quantities within the DPD library

  • Type: integer
  • Default: 2

WFN

Wavefunction type

  • Type: string
  • Default: No Default

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