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本文将Gauss求积法引进STO双中心重叠积分的计算中.结果表明此法计算简便快速,具有相当高的精确度,并大大地扩展了STO双中心重叠积分的适用范围。
In this paper, the Gauss quadrature method is introduced into the calculation of STO double-center overlapping integral.The results show that this method is simple and fast, has a very high accuracy and greatly expands the scope of STO dual-center overlapping integral.