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Comparison of coupled-cluster results with a hybrid of Hartree–Fock and density functional theory

J. Chem. Phys. 97, 7528 (1992); doi:10.1063/1.463977

Issue Date: 15 November 1992

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Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
The performance of a hybrid of Hartree–Fock and density functional theory is tested on a set of ``pathological'' quantum chemistry problems. The predictions of this hybrid model are in qualitative agreement with coupled-cluster results and with experiment. Given the modest computational cost of the procedure, this is an extremely encouraging development. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 13 July 1992; accepted 11 August 1992
Permalink: http://link.aip.org/link/?JCPSA6/97/7528/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.-b
    Physical chemistry Specific chemical reactions; reaction mechanisms
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • YEAR: 1992

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (27)
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