Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-1998

Journal or Book Title

Journal of Chemical Physics

Volume

108

Issue

14

First Page

5660

Last Page

5669

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

Included in

Chemistry Commons

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