DOI: 10.1063/1.436028. Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory

Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory

10.1063/1.436028

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Nakatsuji, H., & Hirao, K. (1978). Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory. The Journal of Chemical Physics, 68(5), 2053â2065.

Authors 2

H. Nakatsuji (first)
K. Hirao (additional)

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 5:38 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:01 p.m.)
Indexed	1 month, 2 weeks ago (July 9, 2025, 6:58 p.m.)
Issued	47 years, 5 months ago (March 1, 1978)
Published	47 years, 5 months ago (March 1, 1978)
Published Print	47 years, 5 months ago (March 1, 1978)

Funders 0

None

BibTeX

@article{Nakatsuji_1978, title={Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory}, volume={68}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.436028}, DOI={10.1063/1.436028}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nakatsuji, H. and Hirao, K.}, year={1978}, month=mar, pages={2053–2065} }

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