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Cited by 408

The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

Scheiner, Andrew C., Scuseria, Gustavo E., Rice, Julia E., Lee, Timothy J., Schaefer, Henry F.·1987·The Journal of Chemical Physics
DOI 10.1063/1.453655
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Abstract

The theory for the analytic evaluation of energy gradients for coupled cluster (CC) wave functions is presented. In particular, explicit expressions for the analytic energy gradient of the CC singles and doubles (CCSD) wave function for a closed-shell restricted Hartree–Fock reference determinant are presented and shown to scale as N6 where N is the one-electron number of atomic basis functions for the molecular system. Thus analytic CCSD gradients are found to be of the same magnitude in computational cost as is the evaluation of analytic gradients for the configuration interaction singles and doubles (CISD) wave function. Applications of this method are presented for the water molecule and the formaldehyde molecule using a double-ζ plus polarization (DZ+P) basis set. The CCSD equilibrium geometries, dipole moments, and, via finite differences of gradients, CCSD harmonic vibrational frequencies and infrared intensities are reported. For H2O these results are compared to analogous CISD, CISDT, CISDTQ, and experimental results, and it is found that the CCSD predictions are most comparable to those of CISDTQ for this particular system. For the case of H2CO, the CCSD results are compared to CISD and experimental predictions. In general, the CCSD results and timings are encouraging.

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Metadata

Authors
Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1987-11-01
Volume
87
Issue
9
Pages
5361-5373
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.453655
OpenAlex
W2067365434
Cited by
408
References
46
FWCI
11.03
Type
journal article
Language
en
Open access
closed

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