关于弥散函数的几个结果

Several Conclusions Concerning Diffuse Functions

讨论了关于应用弥散函数对分子负离子进行从头算的几个结果。采用线性拟合法确定了一些基组的弥散函数轨道指数值,这些值与优选值十分接近。

Several conclusions drawn from the useg of diffuse functions in the ab initio study of molecular ations have been discussed .The orbital exponents of the diffuse functions for some basis sets have been determined by using the method of linear fitting. These values are nearly identical with those obtained by method of optimization.