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
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
