A survey of recent developments in ab initio valence bond theory

被引:75
|
作者
Hiberty, Philippe C. [1 ]
Shaik, Sason
机构
[1] Univ Paris 11, Grp Chim Theor, Chim Phys Lab, F-91405 Orsay, France
[2] Hebrew Univ Jerusalem, Dept Organ Chem, IL-91904 Jerusalem, Israel
[3] Hebrew Univ Jerusalem, Lise Minerva Ctr Computat Chem, IL-91904 Jerusalem, Israel
关键词
valence bond; spin-coupled; breathing orbitals; bloc-localized wave function; CASVB; VBSCF; SCF-Ml; VBCI; VBPCM; BOVB; resonance energy;
D O I
10.1002/jcc.20478
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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. (C) 2006 Wiley Periodicals, Inc.
引用
收藏
页码:137 / 151
页数:15
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