Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson-Gaudin States
Journal of Chemical Theory and Computation(2023)
Abstract
Richardson-Gaudin (RG) states are employed as a variational wave function ansatz for strongly correlated isomers of H-4 and H-10. 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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Key words
isomers,correlated,richardson–gaudin
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