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. 2023 Nov 28;19(22):8129-8146.
doi: 10.1021/acs.jctc.3c00807. Epub 2023 Nov 13.

Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson-Gaudin States

Paul Andrew Johnson  1 , A Eugene DePrince 3rd  2
Affiliations

Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson-Gaudin States

Paul Andrew Johnson et al. J Chem Theory Comput. .

Abstract

Richardson-Gaudin (RG) states are employed as a variational wave function ansatz for strongly correlated isomers of H4 and H10. In each case, a single RG state describes the seniority-zero sector quite well. Simple natural orbital functionals offer a cheap and reasonable approximation of the outstanding weak correlation in the seniority-zero sector, while systematic improvement is achieved by performing a configuration interaction in terms of RG states.

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