我们编制了包含f轨道在内的EHMO程序,其中采用Slater或Clementi轨道指数求出了包含f轨道在内的重叠积分。本程序可求得分子轨道波函数、轨道能级、总能量、原子轨道的电荷集居数及键的电荷集居数。我们用该程序分别采用Slater和Clementi轨道指数计算了若干分子的能量,结果较为一致。 We have developed an EHMO program that includes the f orbit where the overlap integral with the f orbit is derived using the Slater or Clementi orbit index. This procedure can be obtained molecular orbital wave function, orbital energy level, the total energy, the atomic orbit of the electric charge and the number of key set of charges. We used this program to calculate the energies of several molecules using the Slater and Clementi orbital indices, respectively. The results are consistent.