A survey of recent developments in ab initio valence bond theory

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. q 2006 Wiley Periodicals, Inc. J Comput Chem 28: 137–151, 2007 Key words: valence bond; spin-coupled; breathing orbitals; bloc-localized wave function; CASVB; VBSCF; SCF-MI; VBCI; VBPCM; BOVB; resonance e...

• Type: Journal
• Year: 2007
• Where: JCC
• Authors: Philippe C. Hiberty, Sason Shaik
• Keywords: Ab Initio, Bond Theory, JCC 2007, Valence Bond