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分析了各类孪函数N电子基组组态展开式的特点以及它们对体系相关能的贡献 ,提出了一种在孪函数N电子基矢下进行多组态自洽场计算时的组态选取方法 ,并依此方法在STO - 6- 31G基组下对LiH分子的基态能量做了计算 .结果表明 ,用该组态选取方法只需选取少量的组态波函数便可得到相当精确的计算结果 .
In this paper, we analyze the characteristics of the configurations of the N-electron basis sets and their contribution to the relative energy of the system. We propose a configuration selection method for the configuration of self-consistent field with multi-configuration under the N-electron of twin function Method, and calculated the ground state energies of LiH molecule under the STO - 6-31G basis set in this way.The results show that only a small number of configuration wave functions can be selected by this method to obtain a fairly accurate calculation Results.