Efficient configuration selection scheme for vibrational second-order perturbation theory

Kiyoshi Yagi, So Hirata, Kimihiko Hirao

Research output: Contribution to journalArticle

Abstract

A fast algorithm of vibrational second-order Møller-Plesset perturbation theory is proposed, enabling a substantial reduction in the number of vibrational self-consistent-field (VSCF) configurations that need to be summed in the calculations. Important configurations are identified a priori by assuming that a reference VSCF wave function is approximated well by harmonic oscillator wave functions and that fifth- and higher-order anharmonicities are negligible. The proposed scheme has reduced the number of VSCF configurations by more than 100 times for formaldehyde, ethylene, and furazan with an error in computed frequencies being not more than a few cm-1.

Original languageEnglish (US)
Article number034111
JournalJournal of Chemical Physics
Volume127
Issue number3
DOIs
StatePublished - Aug 1 2007

ASJC Scopus subject areas

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

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