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• W2064851837 abstract "A local approximation to the Schrodinger equation in a valence active space is suggested based on coupled cluster (CC) theory. Working in a pairing active space with one virtual orbital per occupied orbital, this perfect quadruples (PQ) model is defined such that electrons are strongly correlated up to four-at-a-time in up to two different (occupied-virtual) electron pairs. This is a truncation of the CC theory with up to quadruple substitutions (CCSDTQ) in the active space, such that the retained amplitudes in PQ are proportional to the fourth root of the number of CCSDTQ amplitudes. Despite the apparently drastic nature of the PQ truncation, in the cases examined this model is a very accurate approximation to complete active space self-consistent field. Examples include deformations of square H(4), dissociation of two single bonds (water), a double bond (ethene), and a triple bond (nitrogen). The computational scaling of the model (fourth order with molecule size) is less than integral transformation, so relatively large systems can be addressed with improved accuracy relative to earlier methods such as perfect and imperfect pairing, which are truncations of CCSD in an active space." @default.
• W2064851837 created "2016-06-24" @default.
• W2064851837 creator A5015311244 @default.
• W2064851837 creator A5026991176 @default.
• W2064851837 creator A5086364658 @default.
• W2064851837 date "2009-02-23" @default.
• W2064851837 modified "2023-09-24" @default.
• W2064851837 title "The perfect quadruples model for electron correlation in a valence active space" @default.
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• W2064851837 doi "https://doi.org/10.1063/1.3086027" @default.
• W2064851837 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19256591" @default.
• W2064851837 hasPublicationYear "2009" @default.
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