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
SEMICANONICAL¶
Convert ROHF MOs to semicanonical MOs
- Type: boolean
- Default: true