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

Henryk A. Witek*, Haruyuki Nakano, Kimihiko Hirao

*Corresponding author for this work

Research output: Contribution to journalArticle

34 Scopus citations

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
StatePublished - 8 May 2003

Fingerprint Dive into the research topics of 'Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects'. Together they form a unique fingerprint.

  • Cite this