electron

The characteristics of the expansion of the various types geminal N -electron basis set are analyzed as well as their contributions to the correlation energy of the system.

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 。