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On the evaluation of analytic energy derivatives for correlated wave functions

J. Chem. Phys. 81, 5031 (1984); doi:10.1063/1.447489

Issue Date: 1 December 1984

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Nicholas C. Handy
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, England

Henry F. Schaefer III
Department of Chemistry, University of California, Berkeley, California 94720
It is shown that to obtain the (2n)th and (2n+1)th energy gradients, it is only necessary to solve equations of the difficulty of the nth order coupled perturbed equations for the orbital and configuration interaction (CI) parameters. For example, to find analytic second and third energy derivatives for CI wave functions, it is only necessary to solve the first order coupled perturbed equations and some related equations, for the effects of orbital rotations. Similar results apply for gradients of energies derived using perturbation theory. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 13 July 1984; accepted 23 July 1984
Permalink: http://link.aip.org/link/?JCPSA6/81/5031/1
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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 Cl calculations
  • YEAR: 1984

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (35)
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