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A modified multi-reference second order perturbation theory

文献类型：期刊论文

作者Li AnYang2; Han HuiXian3; Suo BingBing1; Wang YuBin1; Wen ZhenYi1
刊名SCIENCE CHINA-CHEMISTRY
出版日期2010-04-01
卷号53页码:933-939
ISSN号1674-7291
关键词perturbation theory multi-reference intruder state
DOI10.1007/s11426-009-0270-1
英文摘要A new scheme with extended model space is proposed to improve the calculation of multi-reference second order perturbation theory (MRPT2). The new scheme preserves the concise code structure of the original program, and avoids intruder states in constructions of the potential energy surface, which is confirmed by a series of comparable calculations. The new MRPT2 program is an available tool for the research of molecular excited states and electronic spectrum.
WOS关键词FIELD REFERENCE FUNCTION ; MOLLER-PLESSET ; STATE ; CONSISTENT
资助项目National High Technical Development Project (863 project) Foundation[2006AA01A119] ; National Natural Science Foundation of China[20773168] ; Natural Science Foundation of CQUPT[A2008-36]
WOS研究方向Chemistry
语种英语
出版者SCIENCE CHINA PRESS
WOS记录号WOS:000278263400033
资助机构National High Technical Development Project (863 project) Foundation ; National Natural Science Foundation of China ; Natural Science Foundation of CQUPT
源URL[http://119.78.100.186/handle/113462/32531]  
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, Inst Modern Phys, Xian 710069, Peoples R China
2.Chongqing Univ Post & Telecommun, Inst Computat Chem, Chongqing 400065, Peoples R China
3.NW Univ Xian, Dept Phys, Xian 710069, Peoples R China
推荐引用方式
GB/T 7714		 Li AnYang,Han HuiXian,Suo BingBing,et al. A modified multi-reference second order perturbation theory[J]. SCIENCE CHINA-CHEMISTRY,2010,53:933-939.
APA Li AnYang,Han HuiXian,Suo BingBing,Wang YuBin,&Wen ZhenYi.(2010).A modified multi-reference second order perturbation theory.SCIENCE CHINA-CHEMISTRY,53,933-939.
MLA Li AnYang,et al."A modified multi-reference second order perturbation theory".SCIENCE CHINA-CHEMISTRY 53(2010):933-939.

入库方式： OAI收割

来源：近代物理研究所

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