Full-internally contracted MRCI based on GUGA and hole-particle symmetry

来源 :第四届国际分子模拟大会(The International Conference on Molecular Simula | 被引量 : 0次 | 上传用户：melaniezhao

【摘要】

：

　　Multi-reference approach is almost unavoidable for studying chemical reactions related bond breaking,photo-chemistry and photo-physics processes.At present,

【作者】

：

Bing-bing Suo Zhenyi Wen Yubin Wang Han huixian Yibo Lei

【机构】

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InstituteofModernPhysics,NorthwestUniversity,Xi'anShaanxi,710069

【出处】

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第四届国际分子模拟大会(The International Conference on Molecular Simula

【发表日期】

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2016年10期

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　　Multi-reference approach is almost unavoidable for studying chemical reactions related bond breaking,photo-chemistry and photo-physics processes.At present,MRCI and MRPT(including CASPT2)are the most mature and effective multi-reference methods.

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Full-internally contracted MRCI based on GUGA and hole-particle symmetry

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