DOI: 10.1063/1.476376. An efficient way to include connected quadruple contributions into the coupled cluster method

An efficient way to include connected quadruple contributions into the coupled cluster method

10.1063/1.476376

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The general inclusion of the T4 operator into the coupled cluster equations requires an n10 computational procedure, and even n9 in the lowest order, as in the CCSDTQ-1 (coupled cluster singles, doubles, triples and lowest-order quadruples) method. That level of n-dependence makes it difficult to apply the method to larger systems. In this paper we circumvent this difficulty by a factorization approximation that requires only an n7 procedure, but that provides results nearly identical to those obtained with the CCSDTQ-1 method. This observation offers a practical and accurate method to go beyond the CCSDT (coupled cluster singles, doubles and triples) approach. We also consider noniterative CCSDT(Qf) (coupled cluster singles, doubles, triples and noniterative quadruples) and CCSD(TQf) (coupled cluster singles and doubles with noniterative triples and quadruples) methods.

Bibliography

Kucharski, S. A., & Bartlett, R. J. (1998). An efficient way to include connected quadruple contributions into the coupled cluster method. The Journal of Chemical Physics, 108(22), 9221â9226.

Authors 2

Stanisl/aw A. Kucharski (first)
Rodney J. Bartlett (additional)

References 44 Referenced 169

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:16 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:58 p.m.)
Indexed	4 weeks, 2 days ago (Aug. 6, 2025, 8:07 a.m.)
Issued	27 years, 2 months ago (June 8, 1998)
Published	27 years, 2 months ago (June 8, 1998)
Published Print	27 years, 2 months ago (June 8, 1998)

Funders 0

None

BibTeX

@article{Kucharski_1998, title={An efficient way to include connected quadruple contributions into the coupled cluster method}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476376}, DOI={10.1063/1.476376}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kucharski, Stanisl/aw A. and Bartlett, Rodney J.}, year={1998}, month=jun, pages={9221–9226} }

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