New Implementation of Static-Dynamic-Static second order perturbation theory(SDSPT2)

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：huanle986

【摘要】

：

【作者】

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Yibo Lei Wenjian Liu Mark R.Hoffmann

【机构】

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Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education,Colle

【出处】

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第十三届全国量子化学会议

【发表日期】

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2017年10期

【关键词】

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SDSPT2 GUGA Hole-particle correspondence ICCSF

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　　A new Static-Dynamic-Static second order perturbation theory(SDSPT2)[1] based multi-reference Correlation computations have been implemented with the involvements of Graphical Uni tary Group Approach(GUGA)[2] and Dyall Hamiltonian [3] to improve the original SDS strong correlation calculation [4].

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New Implementation of Static-Dynamic-Static second order perturbation theory(SDSPT2)

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