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The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO···HCl
A general analytic gradient expression is formulated for the coupled pair functional (CPF) electron correlation procedure. This method is implemented by modification of our existing configuration inte...
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Jahn–Teller stabilization energies for ZnS:Mn and ZnSe:Mn excited states obtained by the angular overlap model
Linear Jahn–Teller coupling constants are obtained by the angular overlap model. A comparison with the data published recently [Parrot et al., J. Chem. Phys. 87, 1463 (1987)] is made in order to...

Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2-->FH+H

J. Chem. Phys. 88, 7024 (1988); doi:10.1063/1.454748

Issue Date: 1 June 1988

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Gustavo E. Scuseria and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
Configuration interaction (CI) methods including all single, double, triple, and quadruple (SDTQ) excitations have been applied with several basis sets to the prediction of the barrier height for the F+H2 reaction. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 29 October 1987; accepted 16 February 1988
Permalink: http://link.aip.org/link/?JCPSA6/88/7024/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Cf
    Physical chemistry Specific chemical reactions; reaction mechanisms Atom and radical reactions; chain reactions
  • 82.20.Kh
    Physical chemistry Chemical kinetics Potential energy surfaces for chemical reactions
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1988

PUBLICATION DATA

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

REFERENCES (20)
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  13. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
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  15. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 72, 4652 (1980);
    16. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, ibid. 75, 2919 (1981).
  16. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
  17. E. R. Davidson, in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht, 1974), pp. 17–30.
  18. A. D. McLean (unpublished).
  19. R. J. Bartlett (unpublished).
  20. H. B. Schlegel (unpublished).

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