CCTRIPLES¶

Computes the triples component of CCSD(T) energies (and gradients, if necessary).

General¶

CC_NUM_THREADS ¶

Number of threads

Type: integer

Default: 1

REFERENCE ¶

Reference wavefunction type

Type: string

Default: RHF

SEMICANONICAL ¶

Convert ROHF MOs to semicanonical MOs

Type: boolean

Default: true

Expert¶

WFN ¶

Wavefunction type

Type: string

Default: SCF