Single Reference Treatment of Strongly Correlated H<sub>4</sub> and H<sub>10</sub> Isomers with Richardson–Gaudin States
Paul A. Johnson, A. Eugene DePrince
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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