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• W2023560166 abstract "The parent state-specific multireference coupled-cluster (SS-MRCC) theory proposed by Mukherjee et al. [J. Chem. Phys. 110, 6171 (1999)], though rigorously size-extensive and also size-consistent with localized orbitals, has some deficiencies in the minimal truncation scheme, viz. at the singles and doubles (SD) level (SS-MRCCSD). SS-MRCCSD does not involve the direct coupling of all the model functions with a given virtual function belonging to the uncontracted multiconfiguration CISD space. It also does not involve, even in the linear power of a cluster operator documentclass[12pt]{minimal}begin{document}$T_mu$end{document}Tμ, the direct coupling of the virtual functions documentclass[12pt]{minimal}begin{document}$chi _{l_mu }$end{document}χlμ, which are up to doubly excited with respect to a model function documentclass[12pt]{minimal}begin{document}$phi _mu$end{document}φμ to the other virtual functions of the MRCISD space which can be generated by triple and quadruple excitations from documentclass[12pt]{minimal}begin{document}$phi _mu$end{document}φμ. We argue that inclusion of a selection of triples and quadruples involving at most two inactive orbital excitations from every documentclass[12pt]{minimal}begin{document}$phi _mu$end{document}φμ would ameliorate the shortcoming of the incomplete coupling of the triply and quadruply excited virtual functions which can couple with the singly and doubly excited ones. This extended ansatz for our SS-MRCC theory, to be called SS-MRCCSDtq by us, would still miss the direct coupling of the manifold of the model functions documentclass[12pt]{minimal}begin{document}$lbrace phi _lambda , lambda ne mu rbrace$end{document}{φλ,λ≠μ} to singly and doubly excited virtual functions. However, this effect is expected to be less significant than the lack of the more complete virtual space couplings, these functions being many more numerous, suggesting the new methods to be significantly improved schemes. Excellent results on the potential energy surfaces of small molecules involving single, double, and triple bond dissociation bear out our expectations fully." @default.
• W2023560166 created "2016-06-24" @default.
• W2023560166 creator A5004324190 @default.
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• W2023560166 date "2010-12-20" @default.
• W2023560166 modified "2023-10-04" @default.
• W2023560166 title "Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory" @default.
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• W2023560166 doi "https://doi.org/10.1063/1.3515478" @default.
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