Energy derivatives for configuration interaction wave functions

M. Dupuis

doi:10.1063/1.440941

Energy derivatives for configuration interaction wave functions

M. Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

48 Citations (Scopus)

Abstract

Equations providing the first and second derivatives of a configuration interaction (CI) energy with respect to an external parameter are provided. We assume no restriction on the form of the CI expansion built from molecular orbitals obtained in a multiconfiguration Hartree-Fock (MCHF) calculation. Also, the coupled perturbed multiconfiguration Hartree-Fock formalism is presented for a general MCHF wave function and provides the first order and second order changes of the molecular orbital expansion coefficients with respect to an external parameter.

Original language	English
Pages (from-to)	5758-5765
Number of pages	8
Journal	The Journal of Chemical Physics
Volume	74
Issue number	10
DOIs	https://doi.org/10.1063/1.440941
Publication status	Published - 1981

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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