DOI: 10.1063/1.464352. Open-shell coupled-cluster theory

10.1063/1.464352

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An efficient formulation of our recently proposed [Chem. Phys. Lett. 199, 211 (1992)] open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on ‘‘symmetric spin orbitals’’ and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.

Bibliography

Jayatilaka, D., & Lee, T. J. (1993). Open-shell coupled-cluster theory. The Journal of Chemical Physics, 98(12), 9734â9747.

Authors 2

Dylan Jayatilaka (first)
Timothy J. Lee (additional)

References 30 Referenced 194

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:40 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 4:49 p.m.)
Indexed	1 month ago (July 28, 2025, 5:24 p.m.)
Issued	32 years, 2 months ago (June 15, 1993)
Published	32 years, 2 months ago (June 15, 1993)
Published Print	32 years, 2 months ago (June 15, 1993)

Funders 0

None

BibTeX

@article{Jayatilaka_1993, title={Open-shell coupled-cluster theory}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464352}, DOI={10.1063/1.464352}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jayatilaka, Dylan and Lee, Timothy J.}, year={1993}, month=jun, pages={9734–9747} }

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