Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

A multireference perturbation method that is based on Rayleigh-Schrodinger perturbation theory and uses an optimized partitioning is presented. The method is abbreviated as MROPT. The optimization of the zeroth-order energies for the nth-order MROPT method is performed by putting a condition Ψ(n)=0 on the first neglected term in the perturbative expansion of the wave function. This allows for cancellation of a large part of errors arising from truncating the wave function. Explicit equations that enable determining the optimized zeroth-order energies for the second-, third-, and fourt-order perturbation theory are given.

Original languageEnglish
Pages (from-to)8197-8206
Number of pages10
JournalJournal of Chemical Physics
Volume118
Issue number18
DOIs
Publication statusPublished - May 8 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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