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An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

J. Chem. Phys. 89, 7382 (1988); doi:10.1063/1.455269

Issue Date: 15 December 1988

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Gustavo E. Scuseria, Curtis L. Janssen, and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
The closed-shell CCSD equations are reformulated in order to achieve superior computational efficiency. Using a spin adaptation scheme based on the unitary group approach (UGA), we have obtained a new set of equations that greatly improves our previous formulation. Based on this scheme we have also derived equations for the closed-shell configuration interaction including all single and double excitations (CISD) case. Both methods have been implemented and tested. For a range of test cases the new CCSD method is more efficient than the earlier CCSD method. The new closed-shell CISD procedure is faster than the shape-driven (SD)GUGA algorithm and the new CCSD scheme is less than two times more computation intensive than SDGUGA CISD per iteration. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 13 July 1988; accepted 7 September 1988
Permalink: http://link.aip.org/link/?JCPSA6/89/7382/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 31.15.+q
    Electronic structure of atoms and molecules: theory General mathematical and computational developments
  • YEAR: 1988

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (42)
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