DOI: 10.1063/1.443275. Relationship between configuration interaction and coupled cluster approaches

Relationship between configuration interaction and coupled cluster approaches

10.1063/1.443275

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A variational principle for the linear coupled pair many-electron theory (L-CPMET) is given and its implications for the relationship between certain configuration interaction (CI) and coupled cluster approaches (CCA), and for the computational aspects of solving the algebraic systems occurring in CCA, are discussed. An exact relationship between the correlated energies and wave functions as obtained with the L-CPMET and with the CI limited to at most doubly excited configurations (D-CI) is derived and used to provide a new viewpoint on the origins of Davidson’s correction for unlinked cluster contributions in the D-CI energy. The results are illustrated on the CO molecule.

Bibliography

Paldus, J., Wormer, P. E. S., Visser, F., & van der Avoird, A. (1982). Relationship between configuration interaction and coupled cluster approaches. The Journal of Chemical Physics, 76(5), 2458â2470.

Authors 4

J. Paldus (first)
P. E. S. Wormer (additional)
F. Visser (additional)
A. van der Avoird (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 6:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:34 p.m.)
Indexed	2 days, 18 hours ago (Aug. 27, 2025, 12:24 p.m.)
Issued	43 years, 5 months ago (March 1, 1982)
Published	43 years, 5 months ago (March 1, 1982)
Published Print	43 years, 5 months ago (March 1, 1982)

Funders 0

None

BibTeX

@article{Paldus_1982, title={Relationship between configuration interaction and coupled cluster approaches}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.443275}, DOI={10.1063/1.443275}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Paldus, J. and Wormer, P. E. S. and Visser, F. and van der Avoird, A.}, year={1982}, month=mar, pages={2458–2470} }

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