提出了一种快速计算SP型GTO电子排斥积分的方法。对1S型GTO电子排斥积分表达式的积分参数(各GTO中心坐标)进行多次求导,得到了SP型GTO电子排斥积分的全部256个直接表达式,并编写了这些表达式的C++程序。计算速度表明,利用我们提出的方法,计算速度是通常方法计算速度的近3倍。这将会减少研究项目的计算时问,降低计算机系统的运行费用。
A new method was presented to improve the speed for calculating the S-and P-type GTO electron repulsion integrals (E- RIs). Applying the method of doing the derivation over the integral parameters (the center coordinates of each GTO) of the explicit formulas of 1 S-type GTO ERI iteratively, we obtain all the 256 explicit formulas for the S-and P-type GTO ERIs and then make a C + + program over these formulas. The calculating speed shows that by the using present new method, it is about three times quicker than that of the usual method. It can make the time computing research project and expense running the computers system decrease.