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