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首页> 外文期刊>Computer physics communications >Evaluation of two-electron integrals including the factors r_(12)~kexp(-γr_(12)~2) over Cartesian Gaussian functions
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Evaluation of two-electron integrals including the factors r_(12)~kexp(-γr_(12)~2) over Cartesian Gaussian functions

机译:在笛卡尔高斯函数上评估包含因子r_(12)〜kexp(-γr_(12)〜2)的双电子积分

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摘要

We present a practical scheme for the evaluation of nonstandard two-electron integrals including the factors r_(12)~kexp(-γr_(12)~2) which have been appeared recently, where k ≥ -1 is an integer. The method used throughout this paper is based on the highly efficient Head-Gordon and Pople (HGP) approach of evaluation of electron repulsion integrals (ERI). Thus only straightforward modifications of existing codes that employ HGP or HGP-PRISM scheme are necessary to implement our approach.
机译:我们提出了一种评估非标准双电子积分的实用方案,包括最近出现的因子r_(12)〜kexp(-γr_(12)〜2),其中k≥-1是整数。本文中使用的方法是基于高效的Head-Gordon和Pople(HGP)方法评估电子排斥积分(ERI)。因此,仅需对采用HGP或HGP-PRISM方案的现有代码进行直接修改即可实现我们的方法。

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