DOI: 10.1063/1.461544. Gradient theory applied to the Brueckner doubles method

Gradient theory applied to the Brueckner doubles method

10.1063/1.461544

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The Brueckner doubles variant of coupled cluster theory has recently been reintroduced by the authors. The use of Brueckner orbitals means that the governing equations for T̂2 take a particularly simple form. Here we give the details for the evaluation of the gradient of the Brueckner doubles energy for (a) the unrestricted spin–orbital formalism and (b) the closed-shell restricted formalism. Applications are presented for H2O, NH3, CH4, H2CO, C2H2, HCN, and CO2 and comparisons are made with the Hartree–Fock, second order Mo/ller–Plesset and quadratic configuration interaction models and with experiment.

Bibliography

Kobayashi, R., Handy, N. C., Amos, R. D., Trucks, G. W., Frisch, M. J., & Pople, J. A. (1991). Gradient theory applied to the Brueckner doubles method. The Journal of Chemical Physics, 95(9), 6723â6733.

Authors 6

Rika Kobayashi (first)
Nicholas C. Handy (additional)
Roger D. Amos (additional)
Gary W. Trucks (additional)
Michael J. Frisch (additional)
John A. Pople (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:47 a.m.)
Indexed	4 months, 1 week ago (April 22, 2025, 6:25 a.m.)
Issued	33 years, 10 months ago (Nov. 1, 1991)
Published	33 years, 10 months ago (Nov. 1, 1991)
Published Print	33 years, 10 months ago (Nov. 1, 1991)

Funders 0

None

BibTeX

@article{Kobayashi_1991, title={Gradient theory applied to the Brueckner doubles method}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.461544}, DOI={10.1063/1.461544}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kobayashi, Rika and Handy, Nicholas C. and Amos, Roger D. and Trucks, Gary W. and Frisch, Michael J. and Pople, John A.}, year={1991}, month=nov, pages={6723–6733} }

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        1991,
        11,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1991,
        11,
        1
      ]
    ]
  }
}