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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间,降低计算机系统的运行费用。
A fast method for calculating SP-type GTO exclusion integrals is proposed. The integral parameters (GTO center coordinates) of the 1S GTO electron exclusion integral expression are subjected to multiple derivation to obtain all 256 direct expressions of SP GTO exclusion integrals and C ++ programs of these expressions are prepared. The computational speed shows that with our proposed method, the computational speed is nearly 3 times the computational speed of conventional methods. This will reduce the research project’s computation time and reduce the operating costs of the computer system.