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• W2297187899 abstract "We present single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature, with simple configuration interaction (CI). To this end, we introduce the Wick theorem for nonorthogonal determinants, which enables an efficient implementation in conjunction with the direct CI scheme. The proposed approach, termed spin-extended CI with singles and doubles, achieves a balanced treatment between dynamic and static correlations. To approximately account for the quadruple excitations, we also modify the well-known Davidson correction. We report that our approaches yield surprisingly accurate potential curves for HF, H2O, N2, and a hydrogen lattice, compared to traditional single reference wave function methods at the same computational scaling as regular CI." @default.
• W2297187899 created "2016-06-24" @default.
• W2297187899 creator A5042416573 @default.
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• W2297187899 date "2016-01-07" @default.
• W2297187899 modified "2023-09-25" @default.
• W2297187899 title "Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures" @default.
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• W2297187899 doi "https://doi.org/10.1063/1.4939585" @default.
• W2297187899 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26747794" @default.
• W2297187899 hasPublicationYear "2016" @default.
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