vibeqc.run_ccsd

vibeqc.run_ccsd(molecule, basis, rhf_result, options=None)[source]

Run closed-shell CCSD (and optionally CCSD(T)).

Density-fitted by default; density_fit=False selects the canonical conventional route with exact four-index MO integrals (small molecules only – the AO ERI tensor is held in memory).

Parameters:

  • molecule (Molecule)

  • basis (BasisSet)

  • rhf_result (RHFResult) – Converged RHF reference.

  • options (CCSDOptions, optional) – CCSD options. If not provided, defaults are used with density_fit=True and compute_triples=True.

Return type:

CCSDResult