在国产TQ-16型计算机上编制了SCF-SW-X_a计算程序,并对一批中小型分子进行了计算,结果满意。下面仅列出MaO_4~-及CH_4的部份计算结果,并作扼要说明。 MnO_4~1电子能级的计算结果与已发表的Johnson等人SW-X_a计算结果有差异,即6a_1与6t_2次序颠倒,但本文次序与Hsu,H.L.等人的从头计算结果相同,见下面所列的三个最高占据能级的数据,能量单位为里德堡: The SCF-SW-X_a calculation program was compiled on a domestic TQ-16 computer, and a group of small and medium-sized molecules were calculated with satisfactory results. The following only shows the calculation results of MaO_4 ~ - and CH_4, and gives a brief description. The calculation results of MnO 4 -1 electronic energy level are different from those of the published Johnson et al. SW-X_a, that is, the order of 6a_1 and 6t_2 is reversed. However, the order of this paper is the same as ab initio calculation of Hsu and HL et al. Of the three highest occupancy level data, the energy unit is Rydberg: