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 \(\left<VV||VV\right>\) terms

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

CACHELEVEL

Cacheing level for libdpd

  • Type: integer
  • Default: 2

DELETE_TEI

Delete the SO two-electron integrals after the transformation?

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

SEMICANONICAL

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

Expert

WFN

Wavefunction type

  • Type: string
  • Default: No Default