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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 results on the ab initio calculation of molecular anions using diffusion function are discussed. The linear fitting method was used to determine the diffusion coefficient orbital index values for some basis sets, which are close to the preferred values.