A survey of recent developments in ab initio valence bond theory.
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.
Hiberty
Philippe C
PC
Laboratoire de Chimie Physique, Groupe de Chimie Théorique, Université de Paris-Sud, 91405 Orsay Cédex, France. philippe.hiberty@lcp.u-psud.fr
Shaik
Sason
S