CCTRANSORT¶

Transforms and sorts integrals for CC codes. Called before (non-density-fitted) MP2 and coupled cluster computations.

General¶

AO_BASIS ¶

The algorithm to use for the \(\left\langle VV||VV \right\rangle\) terms

Type: string

Possible Values: NONE, DISK, DIRECT

Default: NONE

CACHELEVEL ¶

Caching level for libdpd

Type: integer

Default: 2

DELETE_TEI ¶

Delete the SO two-electron integrals after the transformation?

Type: boolean

Default: true

REFERENCE ¶

Reference wavefunction type

Type: string

Default: RHF

RUN_CCTRANSORT ¶

Use cctransort module NOTE: Turning this option off requires separate installation of ccsort and transqt2 modules, see http://github.com/psi4/psi4pasture

Type: boolean

Default: true

SEMICANONICAL ¶

Force conversion of ROHF MOs to semicanonical MOs to run UHF-based energies

Type: boolean

Default: false

Expert¶

WFN ¶

Wavefunction type

Type: string

Default: No Default