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 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

• Type: boolean
• Default: true

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

• Type: conv double
• Default: 1e-14

PRINT_TEI

Do print two-electron integrals (TEIs)?

• Type: boolean
• Default: false

REFERENCE

Reference wavefunction type

• Type: string
• Default: RHF

SEMICANONICAL

Convert ROHF MOs to semicanonical MOs

• Type: boolean
• Default: true

Expert

CACHELEVEL

Controls how to cache quantities within the DPD library

• Type: integer
• Default: 2

WFN

Wavefunction type

• Type: string
• Default: No Default