Multireference explicitly correlated F12 theories

Toru Shiozaki, Hans Joachim Werner*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

86 Scopus citations

Abstract

We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.

Original languageEnglish (US)
Pages (from-to)607-630
Number of pages24
JournalMolecular Physics
Volume111
Issue number5
DOIs
StatePublished - Mar 1 2013

Keywords

  • CASPT2
  • F12
  • MRCI
  • explicit correlation
  • internal contraction
  • multireference configuration interaction
  • multireference methods
  • multireference perturbation theory

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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