Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory

Robinson, James Baden and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2013. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. Journal of Chemical Physics 138 (7) , 074104. 10.1063/1.4791636

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Abstract

We show that, by making use of the linked tensor objects inherent to the approach, Orbital-optimised Quasi-Variational Coupled Cluster Theory (OQVCCD) leads naturally to a computationally-trivial, rigorously extensive, and orbital-invariant renormalization of the standard (T) correction for the perturbative inclusion of the effects of connected triple excitations. The resulting prototype method, renormalized perturbative triple OQVCCD (R-OQVCCD(T)), is demonstrated to predict potential energy curves for single bond-breaking processes of significantly higher accuracy than OQVCCD with the standard perturbative triple-excitation correction (OQVCCD(T)) itself, and to be in good numerical correspondence with the existing renormalized (R-CCSD(T)) and completely renormalized (CR-CCSD(T)) coupled-cluster singles doubles triples methods, while continuing to provide descriptions of multiple bond-breaking processes of OQVCCD(T) quality.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Institute of Physics
Date of First Compliant Deposit:	30 March 2016
Last Modified:	11 Oct 2023 19:32
URI:	https://orca.cardiff.ac.uk/id/eprint/43773

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