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Analytical evaluations of exponentially correlated unlinked one-center, three- and four-electron integrals

机译:指数相关的未链接一中心,三和四电子积分的分析评估

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摘要

We discuss an extension of theHylleraas configuration-interactionmethod by incorporation of an exponentiallyncorrelated term. The necessary unlinked one-center, three- and four-electron integrals are derived in a closednform. No three- or four-electron auxiliary integrals appear in the final expressions. The evaluation scheme is annextension of the recent development of Ruiz [J. Math. Chem. 46, 1322 (2009)]. The prescription of combiningndiverged integrals to retrieve a finite value is avoided in the present approach.
机译:我们通过结合指数相关的术语来讨论Hylleraas配置相互作用方法的扩展。必要的未链接的单中心三电子和四电子积分以闭合形式导出。在最终表达式中没有出现三电子或四电子辅助积分。该评估方案是鲁伊斯最近发展的附件。数学。化学46,1322(2009)]。在本方法中避免了组合散乱积分以获取有限值的规定。

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  • 来源
    《PHYSICAL REVIEW A》 |2012年第4期|1-14|共14页
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    Quantum Chemistry Research Institute JST CREST Kyodai Katsura Venture Plaza North Building 106 1-36 Gory-SaharaNishikyo-ku Kyoto 615-8245 Japan;

    Department of Mathematics and Statistics P.O. Box 68 FI-00014 University of Helsinki Finland;

    Quantum Chemistry Research Institute JST CREST Kyodai Katsura Venture Plaza North Building 106 1-36 Gory-SaharaNishikyo-ku Kyoto 615-8245 Japan;

    Quantum Chemistry Research Institute JST CREST Kyodai Katsura Venture Plaza North Building 106 1-36 Gory-SaharaNishikyo-ku Kyoto 615-8245 Japan;

    Quantum Chemistry Research Institute JST CREST Kyodai Katsura Venture Plaza North Building 106 1-36 Gory-SaharaNishikyo-ku Kyoto 615-8245 Japan;

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