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New Implementations of MRCI in Semiempirical Frameworks

文献类型：期刊论文

作者Lei, Yibo1; Suo, Bingbing2; Dou, Yusheng3; Wang, Yubin2; Wen, Zhenyi1,2
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
出版日期2010-06-01
卷号31页码:1752-1758
关键词semiempirical methods multireference CI hole-particle symmetry doubly contracted CI
ISSN号0192-8651
DOI10.1002/jcc.21464
英文摘要Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole-particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. (C) 2010 Wiley Periodicals. Inc. J Comput Chem 31: 1752-1758, 2010
WOS关键词UNITARY-GROUP-APPROACH ; PHOTOINDUCED NONADIABATIC DYNAMICS ; ANALYTICAL 1ST DERIVATIVES ; ANALYTIC GRADIENTS ; AB-INITIO ; CI METHOD ; MATRIX ; ENERGY ; ABSORPTION ; 9H-ADENINE
资助项目National Science Foundation of China[10747006] ; National Science Foundation of China[20773168] ; Ministry of Science and Technology, PRC[2006AA01A119] ; NWU Graduate Innovation and Creativity Funds[08YZZ50]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000277483500021
出版者JOHN WILEY & SONS INC
资助机构National Science Foundation of China ; Ministry of Science and Technology, PRC ; NWU Graduate Innovation and Creativity Funds
源URL[http://119.78.100.186/handle/113462/33065]  
专题中国科学院近代物理研究所
通讯作者Wen, Zhenyi
作者单位1.NW Univ Xian, Coll Chem & Mat Sci, Key Lab Synthet & Nat Funct Mol Chem, Minist Educ,Shaanxi Key Lab Physicoinorgan Chem, Xian 710069, Shaanxi, Peoples R China
2.NW Univ Xian, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China
3.Chongqing Univ Post & Commun, Inst Computat Chem, Chongqing, Peoples R China
推荐引用方式
GB/T 7714		 Lei, Yibo,Suo, Bingbing,Dou, Yusheng,et al. New Implementations of MRCI in Semiempirical Frameworks[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31:1752-1758.
APA Lei, Yibo,Suo, Bingbing,Dou, Yusheng,Wang, Yubin,&Wen, Zhenyi.(2010).New Implementations of MRCI in Semiempirical Frameworks.JOURNAL OF COMPUTATIONAL CHEMISTRY,31,1752-1758.
MLA Lei, Yibo,et al."New Implementations of MRCI in Semiempirical Frameworks".JOURNAL OF COMPUTATIONAL CHEMISTRY 31(2010):1752-1758.

入库方式： OAI收割

来源：近代物理研究所

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