分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法 ,显然这一方法可以应用于价键方法中 。
The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.
测试计算表明,该方法保持了价键方法的特点,且计算结果比传统的使用芯-价分离技术的价键方法有较大的改善。
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.
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