在量子化学的从头计算中常常需要用扩展基集合来进行计算,但是现在尚没有能使用的扩展基的轨道指数值ζ,为了提高单ζ值STONG从头计算的精确性,同时又能使其机时占用时间低于双ζ扩展基的机时占用时间,因此就需要找到能计算各个元素的Is～4p的未占和占有原子轨道的ζ值的回归方程组。 In the ab initio calculation of quantum chemistry, it is often necessary to use a set of extension bases for calculation. However, there are currently no extended orbital index values ​​ζ. To improve the ab inito calculation accuracy of a single ζ value, at the same time, Time occupancy time is lower than that of the double ζ expansion group, we need to find a regression equation that can calculate the ζ value of the unoccupied occupied atomic orbit of Is ~ 4p of each element.