Simplifications in the Generation and Transformation of Two-Electron Integrals in Molecular Calculations
Simplifications in the Generation and Transformation of Two-Electron Integrals in Molecular Calculations
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DOI：
10.1002/qua.560120408
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发表时间：
1977-10-01
影响因子：
2.2
通讯作者：
Linderberg, Jan
中科院分区：
文献类型：
--
作者：
Beebe, Nelson H. F.;Linderberg, Jan
利用近似数值线性相关的列之间的两个电子的积分矩阵和库仑算子的积极性，以减少需要计算的积分的数量时，数值精度是由使用中的机器或由选择的调查。数值结果表明，该方法导致一个算法进行的两个电子的积分四指数变换，在实践中可以实现在一个小的分数（类似于1/5-1/3））所需的时间生成的积分最快的可用高斯积分程序之一，Almlof的分子。这有效地消除了计算量子化学的主要瓶颈之一。
Approximate numerical linear dependence among the columns of the two-electron integral matrix and the positiveness of the Coulomb operator are exploited in order to reduce the number of integrals that need to be calculated when a numerical accuracy is given by the machine in use or by the choice of the investigator. Numerical results presented indicate that the method leads to an algorithm for carrying out the two-electron integral four-index transformation which in practice can be achieved in a small fraction (similar to 1/5-1/3)) of the time required to generate the integrals by one of the fastest available Gaussian integral programs, Almlof's MOLECULE. This effectively removes one of the major bottlenecks of computational quantum chemistry.