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Analytic Energy Gradients for Multiconfigurational Self-Consistent Field Second-Order Quasidegenerate Perturbation Theory (MC-QDPT)
Journal of Chemical Physics
  • Haruyuki Nakano, University of Tokyo
  • Kimihiko Hirao, University of Tokyo
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
4-1-1998
DOI
10.1063/1.475975
Abstract

An analytic energy gradient method for second-order quasidegenerate perturbation theory with multiconfigurational self-consistent field reference functions (MC-QDPT) is derived along the lines of the response function formalism (RFF). According to the RFF, the gradients are calculated without solving coupled perturbed equations. Instead, it is necessary to solve seven sets of linear equations in order to determine Lagrangian multipliers, corresponding to four sets of parameter constraining conditions and three sets of additional parameter defining conditions in the Lagrangian. Just one of these linear equations is a large scale linear equation; the others are reducible to just partial differentiations or simple equations solvable by straightforward subroutines.

Comments

The following article appeared in Journal of Chemical Physics 108 (1998): 5660, and may be found at doi:10.1063/1.475975.

Rights
Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
e
File Format
application/pdf
Citation Information
Haruyuki Nakano, Kimihiko Hirao and Mark S. Gordon. "Analytic Energy Gradients for Multiconfigurational Self-Consistent Field Second-Order Quasidegenerate Perturbation Theory (MC-QDPT)" Journal of Chemical Physics Vol. 108 Iss. 14 (1998) p. 5660 - 5669
Available at: http://works.bepress.com/mark_gordon/207/