A survey of recent developments in ab initio valence bond theory

Philippe C. Hiberty*, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins to offer a sound and attractive alternative to Molecular Orbital theory. This review aims at summarizing the most important developments of ab initio valence bond methods during the last two or three decades, and is primarily devoted to a description of what the various methods can actually achieve within their specific scopes and limitations. Key available softwares are surveyed.

Original languageEnglish
Pages (from-to)137-151
Number of pages15
JournalJournal of Computational Chemistry
Volume28
Issue number1
DOIs
StatePublished - 15 Jan 2007

Keywords

  • Bloc-localized wave function
  • BOVB
  • Breathing orbitals
  • CASVB
  • Resonance energy
  • SCF-MI
  • Spin-coupled
  • Valence bond
  • VBCI
  • VBPCM
  • VBSCF

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