DOI: 10.1063/1.463763. Fock space multireference coupled-cluster theory for general single determinant reference functions

Fock space multireference coupled-cluster theory for general single determinant reference functions

10.1063/1.463763

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The technique of Fock space multireference coupled-cluster (FSMRCC) theory is applied for the first time to problems involving a high-spin open-shell ground state. Explicit spin–orbital equations applicable to any single determinant reference state are presented and some computational aspects of FSMRCC are discussed. The method is illustrated by two applications in which calculations are limited to single and double excitation operators (FSMRCCSD). First, several basis sets and choices of open-shell reference function are used to calculate selected ionization potentials of O2. The FSMRCCSD results obtained with a large generally contracted basis set are uniformly within 0.1 eV of experiment. In addition, FSMRCCSD is applied to a study of symmetry breaking in the 3A2 state of CO2, a classic multireference problem. The force constant for asymmetric distortion is shown to be predicted correctly as positive, unlike ordinary single-reference CCSD which predicts a double-minimum potential. The results of this paper suggest that the open-shell reference FSMRCC approach has wide applicability for the solution of chemical problems, particularly when significant nondynamic electron correlation effects are present.

Bibliography

Stanton, J. F., Bartlett, R. J., & Rittby, C. M. L. (1992). Fock space multireference coupled-cluster theory for general single determinant reference functions. The Journal of Chemical Physics, 97(8), 5560â5567.

Authors 3

John F. Stanton (first)
Rodney J. Bartlett (additional)
C. Magnus L. Rittby (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 11:19 a.m.)
Indexed	4 weeks, 1 day ago (Aug. 6, 2025, 8:17 a.m.)
Issued	32 years, 10 months ago (Oct. 15, 1992)
Published	32 years, 10 months ago (Oct. 15, 1992)
Published Print	32 years, 10 months ago (Oct. 15, 1992)

Funders 0

None

BibTeX

@article{Stanton_1992, title={Fock space multireference coupled-cluster theory for general single determinant reference functions}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463763}, DOI={10.1063/1.463763}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stanton, John F. and Bartlett, Rodney J. and Rittby, C. Magnus L.}, year={1992}, month=oct, pages={5560–5567} }

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