Rigorous formula for the fast calculation of the electron repulsion integral over the solid harmonic Gaussian-type orbitals
Rigorous formula for the fast calculation of the electron repulsion integral over the solid harmonic Gaussian-type orbitals
复制标题
固体调和高斯型轨道上电子斥力积分快速计算的严格公式
DOI：
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发表时间：
1998
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
给出了计算固体调和高斯型轨道上电子斥力积分（ERI）的一个严格的通用公式。由该公式可得到一种通用算法，称为伴随坐标展开（ACE） b3k3。该算法能够计算非常快的SH- eris，特别是对于SH收缩gto。对SH-ERIs （L= 2-5）类（LL|LL）进行了数值评价。研究发现，在压缩程度较大时，ACE-b3k3算法在所有文献算法中是最快的浮点运算（FLOP）计数评估算法。
A rigorous general formula for calculating the electron repulsion integral (ERI) over the solid harmonic (SH) Gaussian-type orbitals (GTOs) can be derived. A general algorithm can be obtained from this formula named as accompanying coordinate expansion (ACE) b3k3. This algorithm is capable of computing very fast SH-ERIs, especially for SH contracted GTOs. Numerical assessment is shown for the (LL|LL) class of SH-ERIs (L=2–5). It is found that the present ACE-b3k3 algorithm is the fastest among all algorithms in the literature in the floating-point-opration (FLOP) count assessment when the degree of contraction is large.