组态相互作用理论方法

Configuration Interaction (CI)Methods

概述了多电子理论研究中的组态相互作用（ＣＩ）方法及直接ＣＩ计算技术，比较了各种组态函数的优缺点。指出作者新近发展的对称约化方法可使ＣＩ变分参数中的物理因子与几何因子完全分离，从而简化了计算过程。

The theory methods for performing CI calculation and direct cI approach are in-duced. The advantages and disadvantages of some configuration functions are compared,It is summa-rized that the symmetry adaptation approaches using group symmetric localized orbitais(SLMO_s),which developed recently in our group have some important advantage than traditional methods,Thephysical factors and geometric factors,can completely separated by symmetrization. Moreover,Thecalculation process of SCF is effectively simplified.