DOI: 10.1063/1.465990. Coupled cluster theory for high spin, open shell reference wave functions

Coupled cluster theory for high spin, open shell reference wave functions

10.1063/1.465990

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The coupled cluster method restricted to single and double excitations (CCSD) is considered for the case of a spin restricted Hartree–Fock open shell reference determinant. A spin–orbital based formulation, in which the cluster operator spans exactly the minimal first order interacting space, is presented, and computationally optimal working equations are given. In the limit of a large number of closed shell orbitals, the cost is identical to that of an optimum treatment of an equivalent closed shell problem, which is obtained as a special case of the formulation presented. The theory is applied to the calculation of a number of diatomic potential energy functions and compared with spin-unrestricted theory.

Bibliography

Knowles, P. J., Hampel, C., & Werner, H.-J. (1993). Coupled cluster theory for high spin, open shell reference wave functions. The Journal of Chemical Physics, 99(7), 5219â5227.

Authors 3

Peter J. Knowles (first)
Claudia Hampel (additional)
Hans-Joachim Werner (additional)

References 29 Referenced 1,864

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	2 years ago (Aug. 4, 2023, 5:58 a.m.)
Indexed	4 days, 2 hours ago (Aug. 20, 2025, 8:25 a.m.)
Issued	31 years, 10 months ago (Oct. 1, 1993)
Published	31 years, 10 months ago (Oct. 1, 1993)
Published Print	31 years, 10 months ago (Oct. 1, 1993)

Funders 0

None

BibTeX

@article{Knowles_1993, title={Coupled cluster theory for high spin, open shell reference wave functions}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465990}, DOI={10.1063/1.465990}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Knowles, Peter J. and Hampel, Claudia and Werner, Hans-Joachim}, year={1993}, month=oct, pages={5219–5227} }

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