Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

Simon P. Webb, Tzvetelin Iordanov, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review

Abstract

The nuclear-electronic orbital (NEO) method for the calculation of mixed nuclear-electronic wave functions was presented. The electronic and nuclear molecular orbitals were expressed as linear combinations of Gaussian basis functions. In the NEO-configuration interaction (CI) method, the energy corresponding to the multiconfigurational mixed nuclear-electronic wave function was minimized with respect to the CI coefficients. Analytic gradient expressions were presented for NEO-Hartree-Fock (HF) and NEO-multiconfigurational self-consistent-field.

Original languageEnglish (US)
Pages (from-to)4106-4118
Number of pages13
JournalJournal of Chemical Physics
Volume117
Issue number9
DOIs
StatePublished - Sep 1 2002

ASJC Scopus subject areas

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

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