孪函数N电子基组的组态

Configurations of geminal N--electron basis set

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 .

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. A selection method for configurations is suggested for N -configuration self-consistent field calculation by means of the geminal N -electron basis set,and the energies of ground state for LiH are calculated by using this method, where the ab initio STO-6-31G basis set has been used. The results show that we can choose only a small number of bases sets to obtain considerably accurate values of energy in this method