相关能的理论计算及分子体系相关能的近似计算法

The Theoretical Calculation of the Correlation Energy and the Approximative Calculation of the Molecular Correlation Energy

本文从量子化学的教学角度出发,叙述了相关能在不同条件下的内容以及相关能的理论算法,并介绍了计算分子体系相关能的两种近似方法。

This paper states the definition of the corretation energy and the theor- etical method of calculating the correlation energy.Two approximative meth- ods of calculating the molecular correlation energy have been introduced.