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• W2083301002 abstract "We introduce a geminal-augmented multiconfigurational self-consistent field method for describing electron correlation effects. The approach is based on variational optimization of a MCSCF-type wave function augmented by a single geminal. This wave function is able to account for some dynamic correlation without explicit excitations to virtual molecular orbitals. Test calculations on two-electron systems demonstrate the ability of the proposed method to describe ionic and covalent electronic states in a balanced way, i.e., including the effects of both static and dynamic correlation simultaneously. Extension of the theory to larger systems will potentially provide an alternative to standard multireference methods." @default.
• W2083301002 created "2016-06-24" @default.
• W2083301002 creator A5040462364 @default.
• W2083301002 creator A5069472487 @default.
• W2083301002 date "2010-02-01" @default.
• W2083301002 modified "2023-09-23" @default.
• W2083301002 title "Variational geminal-augmented multireference self-consistent field theory: Two-electron systems" @default.
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• W2083301002 doi "https://doi.org/10.1063/1.3303203" @default.
• W2083301002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20136301" @default.
• W2083301002 hasPublicationYear "2010" @default.
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