A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials.
A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials.
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一般二电子相互作用势的 Obara-Saika 方案的简单代数推导。
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
R. Ahlrichs
中科院分区：
文献类型：
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作者：
R. Ahlrichs
本文对一般相互作用势g（r（12））的高斯基函数上的Obara和Saika（OS）的两电子积分递推关系进行了新的推导，其中r（12）表示电子间距离.直接从高斯基函数的递归关系和s函数的原始积分表达式的结构证明了决定性的垂直OS递归。由此产生的简单公式极大地促进了将基于操作系统的库仑相互作用代码扩展到一般g，这已经在实现中被证明是有用的。本推导进一步扩展了操作系统递归的有效性，超出了迄今为止所涵盖的交互。
A new derivation is presented for the recursion relation of Obara and Saika (OS) for two-electron integrals over Gaussian basis functions for general interaction potentials g(r(12)), where r(12) denotes the interelectronic distance. The decisive vertical OS recursion is proved directly from the recursion relation for Gaussian basis functions and the structure of the primitive integral expression for s functions. The resulting simple formulae greatly facilitate extensions of OS-based codes for Coulomb interactions to general g, which has already proved useful in implementations. The present derivation further extends the validity of the OS recursion beyond interactions covered so far.