VB-MP2: A hybrid method combining valence bond theory and many-body perturbation theory
- 化学化工－已发表论文 
A practical valence bond method, called VB-MP2, is presented. The method combines valence bond method and many body perturbation theory by using MP2 method to get the electronic correlation of inactive electrons. The bond energies of some molecules, such as F-2, Cl-2, Br-2, CH3Li etc., are computed by using the VB-MP2 method. Testing calculations show. that VB-MP2 method has the qualities of A VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence separation.