Energy derivatives for configuration interaction wave functions

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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
JournalJournal of Chemical Physics
Issue number10
Publication statusPublished - 1981


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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