On the distinguishable cluster approximation for triple excitations
Chemical Physics
2019-05-01 v2
Abstract
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve results of the coupled cluster with singles, doubles and triples. The resulting method has a nominal computational scaling of in the real-space representation, is orbital invariant, size extensive, and exact for three electrons.
Cite
@article{arxiv.1903.06932,
title = {On the distinguishable cluster approximation for triple excitations},
author = {Daniel Kats and Andreas Köhn},
journal= {arXiv preprint arXiv:1903.06932},
year = {2019}
}