General formula evaluation of the electron‐repulsion integral (ERI) and its derivatives over Gaussian‐type orbitals. II. ERI evaluation improved
General formula evaluation of the electron‐repulsion integral (ERI) and its derivatives over Gaussian‐type orbitals. II. ERI evaluation improved
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电子排斥积分（ERI）及其导数在高斯型轨道上的通用公式评估得到改进 II。
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
K. Ishida
中科院分区：
文献类型：
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作者：
K. Ishida
可以改进文献I [J.Chem.Phys.95，5198（1991）]的一般递推关系（RR）。这种改进的RR，使用头戈登-波普（HGP），能够有效地考虑高斯型轨道（GTO）的收缩，用于电子排斥积分（ERI）的评估。通过使用汉密尔顿和谢弗以及林德、柳和刘（HSLRL）的RR，这种改进的RR使评估更快速。此外，Rys多项式的根和权重的计算可以被改进。结果，可以为矢量计算机获得极其快速的代码。例如，对于未收缩的GTO的[HH <$HH]壳块，所测量的时间是每一个ERI 135 ns，这比纸I的快16倍。当收缩的GTO的（HH <$HH）壳块的收缩程度K=2时，测量的时间为每一个原始ERI 40 ns。结果表明，该方法对大于或等于f的GTO的ERI评估是最有效的。这是福…
The general recurrence relation (RR) of paper I [J. Chem. Phys. 95, 5198 (1991)] can be improved. This improved RR, with the use of the Head–Gordon–Pople (HGP), is able to take the contraction of Gaussian‐type orbitals (GTO’s) efficiently into account for the electron‐repulsion‐integral (ERI) evaluation. With the use of the RR by Hamilton and Schaefer and by Lindh, Ryu, and Liu (HSLRL), this improved RR makes the evaluation more rapid. Furthermore, the calculation of the roots and weights of the Rys polynomial can be improved. As a result, an extremely rapid code can be obtained for a vector computer. For example, the measured time is 135 ns per one ERI for [HH‖HH] shell block of the uncontracted GTO’s, which is 16 times faster than that of paper I. When the degree of contraction K=2 for (HH‖HH) shell block of the contracted GTO’s, the measured time is 40 ns per one primitive ERI. It is confirmed that the present method is most efficient for the ERI evaluation of GTO’s higher than or equal to f. It is fou...