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Cited by 925

The DOI matches its Crossref record.

Towards a full CCSDT model for electron correlation

Urban, Miroslav, Noga, Jozef, Cole, Samuel J., Bartlett, Rodney J.·1985·The Journal of Chemical Physics
DOI 10.1063/1.449067
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Abstract

Coupled cluster models for electron correlation which include the effects of single, double, and triple excitation operators are analyzed. An alternate version of the approximate CCSDT-1 method is implemented. In this version, the full CCSDT cluster operator eT1+T2+T3 is preserved in the creation of single and double excitation coefficients, but in calculation of triple excitation coefficients only the T2 operator is used. We also present a theoretical analysis of the simplest improvement for the evaluation of the contribution of triples beyond that obtained with fourth-order MBPT. In this approximation, an MBPT(4)-like calculation of the triples energy is evaluated with converged CCSD T2 coefficients. This is found to offer a good approximation to the converged CCSDT-1 results.

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Metadata

Authors
Urban, M., Noga, J., Cole, S. J., & Bartlett, R. J.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1985-10-15
Volume
83
Issue
8
Pages
4041-4046
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.449067
OpenAlex
W1978455437
Cited by
925
References
0
FWCI
13.11
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Towards a full CCSDT model for electron correlation. https://app.cochat.ai/papers/10.1063/1.449067
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Urban, M., Noga, J., Cole, S. J., & Bartlett, R. J. (1985). Towards a full CCSDT model for electron correlation. The Journal of Chemical Physics. https://doi.org/10.1063/1.449067

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