DOI: 10.1063/1.453520. Quadratic configuration interaction. A general technique for determining electron correlation energies

Quadratic configuration interaction. A general technique for determining electron correlation energies

10.1063/1.453520

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general procedure is introduced for calculation of the electron correlation energy, starting from a single Hartree–Fock determinant. The normal equations of (linear) configuration interaction theory are modified by introducing new terms which are quadratic in the configuration coefficients and which ensure size consistency in the resulting total energy. When used in the truncated configuration space of single and double substitutions, the method, termed QCISD, leads to a tractable set of quadratic equations. The relation of this method to coupled-cluster (CCSD) theory is discussed. A simplified method of adding corrections for triple substitutions is outlined, leading to a method termed QCISD(T). Both of these new procedures are tested (and compared with other procedures) by application to some small systems for which full configuration interaction results are available.

Bibliography

Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987). Quadratic configuration interaction. A general technique for determining electron correlation energies. The Journal of Chemical Physics, 87(10), 5968â5975.

Authors 3

John A. Pople (first)
Martin Head-Gordon (additional)
Krishnan Raghavachari (additional)

References 27 Referenced 4,266

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10.1103/PhysRev.46.618 / Phys. Rev. (1934)
10.1016/0009-2614(85)85002-8 / Chem. Phys. Lett. (1985)
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{'key': '2024021005270217400_r17', 'first-page': '341', 'volume': '5', 'year': '1971', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. (1971)
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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:59 a.m.)
Indexed	2 days ago (Aug. 19, 2025, 6:47 a.m.)
Issued	37 years, 9 months ago (Nov. 15, 1987)
Published	37 years, 9 months ago (Nov. 15, 1987)
Published Print	37 years, 9 months ago (Nov. 15, 1987)

Funders 0

None

BibTeX

@article{Pople_1987, title={Quadratic configuration interaction. A general technique for determining electron correlation energies}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453520}, DOI={10.1063/1.453520}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pople, John A. and Head-Gordon, Martin and Raghavachari, Krishnan}, year={1987}, month=nov, pages={5968–5975} }

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