Analytical evaluations of exponentially correlated unlinked one-center, three-and four-electron integrals
Analytical evaluations of exponentially correlated unlinked one-center, three-and four-electron integrals
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指数相关的非链接一中心、三和四电子积分的分析评估
DOI：
10.1103/physreva.85.042512
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发表时间：
2012
影响因子：
2.9
通讯作者：
H. Nakatsuji
中科院分区：
文献类型：
--
作者：
C. Wang;P. Mei;Y. Kurokawa;H. Nakashima;H. Nakatsuji
我们讨论了一个扩展的Hylleraas组态相互作用方法，通过纳入指数相关项。必要的非链接的一个中心，三个和四个电子的积分推导出一个封闭的形式。在最终的表达式中没有出现三个或四个电子的辅助积分。该评价方案是Ruiz [J. Math.Chem.46，1322（2009）JMCHEG 0259 -979110.1007/s10910-008-9518-9]近期开发的扩展。在本方法中，避免了组合发散积分以检索有限值的处方。
We discuss an extension of the Hylleraas configuration-interaction method by incorporation of an exponentially correlated term. The necessary unlinked one-center, three- and four-electron integrals are derived in a closed form. No three- or four-electron auxiliary integrals appear in the final expressions. The evaluation scheme is an extension of the recent development of Ruiz [J. Math. Chem. 46, 1322 (2009)JMCHEG0259-979110.1007/s10910-008-9518-9]. The prescription of combining diverged integrals to retrieve a finite value is avoided in the present approach.