A (T) Correction for Multicomponent Coupled-Cluster Theory

Abstract

The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more accurate than multicomponent CCSD for the calculation of proton affinities and absolute energies. An approximation is introduced that includes only (T) or [T] contributions from mixed electron-nuclear excitations, which significantly reduces computational effort with only small changes in protonic properties.