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Progress in Chemistry 2012, Vol. 24 Issue (06): 1001-1007 Previous Articles   Next Articles

Special Issue: 计算化学

• Special Issue of Quantum Chemistry •

Ab Initio Computational Method for Classical Valence Bond Theory

Su Peifeng, Wu Wei   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Compuational Chemistry, and College of Chemistry Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received: Revised: Online: Published:
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In modern quantum chemistry, valence bond (VB) theory and molecular orbital (MO) theory are the two general theoretical approaches for chemical bonding. VB theory provides clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly. This review focuses on the methodology development of the current modern classical VB methods in the improvement of computational accuracy and the extension of application areas. Moreover, the further development of modern classical VB methods is briefly prospected. Contents
1 Introduction
2 Ab initio VB methods
2.1 VBSCF
2.2 BOVB
2.3 VBCI
2.4 VBPT2
3 Ab initio VB methods for complicated systems
3.1 VBSCF
3.2 VBSM
3.3 VB/MM
4 Conclusion and perspective
Key words: ab initio VB, methodology development, complicated systems

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