Energy derivatives for configuration interaction wave functions

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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 languageEnglish
Pages (from-to)5758-5765
Number of pages8
JournalThe Journal of Chemical Physics
Volume74
Issue number10
DOIs
Publication statusPublished - Jan 1 1981

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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