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Cited by 277

The DOI matches its Crossref record; 26 of the 26 references it cites were found in a registry or an index.

Coupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations

Gauss, Jürgen, Stanton, John F., Bartlett, Rodney J.·1991·The Journal of Chemical Physics
DOI 10.1063/1.460915
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Abstract

Analytic energy gradients for the coupled-cluster singles and doubles (CCSD) method have been implemented for closed-shell systems using restricted Hartree–Fock (RHF) and open-shell systems using unrestricted Hartree–Fock (UHF) reference functions. To achieve maximum computational efficiency, the basic theory has been reformulated in terms of intermediates, thus reducing the number of required floating-point operations, and all computational steps are given in terms of matrix products in order to exploit the vector capabilities of modern supercomputers. Furthermore, the implementation has been designed to take full advantage of Abelian symmetry operations. To illustrate the computational efficiency of our implementation and in particular to demonstrate the possible savings due to the exploitation of symmetry, computer timings and hardware requirements are given for several representative chemical systems. In addition, the newly developed analytic CCSD gradient methods are applied to calculate the equilibrium geometry and energy splitting of the lowest singlet and triplet states of the C4O2 molecule.

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Metadata

Authors
Gauss, J., Stanton, J. F., & Bartlett, R. J.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1991-08-15
Volume
95
Issue
4
Pages
2623-2638
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.460915
OpenAlex
W2069326762
Cited by
277
References
26
FWCI
5.48
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Coupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations. https://app.cochat.ai/papers/10.1063/1.460915
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Gauss, J., Stanton, J. F., & Bartlett, R. J. (1991). Coupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations. The Journal of Chemical Physics. https://doi.org/10.1063/1.460915

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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