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- W2019923061 abstract "The symmetry-adapted-cluster (SAC) expansion of an exact wavefunction is given. It is constructed from the generators of the symmetry-adapted excited configurations having the symmetry under consideration, and includes their higher-order effect and self-consistency effect. It is different from the conventional cluster expansions in several important points, and is suitable for applications to open-shell systems as well as closed-shell systems. The variational equation for the SAC wavefunction has a form similar to the generalized Brillouin theorem in accordance with the inclusion of the higher-order effect and the self-consistency effect. We have expressed some existing open-shell orbital theories equivalently in the conventional cluster expansion formulas, and on this basis, we have given the pseudo-orbital theory which is an extension of open-shell orbital theory in the SAC expansion formula." @default.
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- W2019923061 date "1978-03-01" @default.
- W2019923061 modified "2023-10-18" @default.
- W2019923061 title "Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory" @default.
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- W2019923061 doi "https://doi.org/10.1063/1.436028" @default.
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