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

Expert

WFN

Wavefunction type

  • Type: string
  • Default: SCF