用解析关系和递推关系精确计算Slater型轨道上的重叠积分
On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations
摘要：
本文利用作者在以前的工作中提出的解析关系和递推关系，提出了计算Slater型轨道上重叠积分的新的有效而可靠的程序方法。所提出的程序保证了一个高度准确的评价与任意值的量子数，屏蔽常数和核间距的重叠积分。它表明，所提出的程序的计算精度不仅取决于公式的效率，如前所述，但也对一些其他因素，包括所使用的程序语言包和溶剂的属性。使用本工作中所描述的算法获得的数值结果是在一个完全一致的使用替代的评估程序获得的。我们注意到，该程序的工作没有任何限制，并在所有范围内的积分参数。
英文摘要：
In this study, using the analytical and recurrence relations suggested by the authors in previous works, the new efficient and reliable program procedure for the overlap integrals over Slater type orbitals (STOs) is presented. The proposed procedure guarantees a highly accurate evaluation of the overlap integrals with arbitrary values of quantum numbers, screening constants and internuclear distances. It is demonstrated that the computational accuracy of the proposed procedure is not only dependent on the efficiency of formulas, as has been discussed previously, but also on a number of other factors including the used program language package and solvent properties. The numerical results obtained using the algorithm described in the present work are in a complete agreement with those obtained using the alternative evaluation procedure. We notice that the program works without any restrictions and in all range of integral parameters.
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