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题名: Equation of motion coupled cluster method for electron attached states with spin-orbit coupling
作者: Yang, Dong-Dong1, 2;  Wang, Fan1;  Guo, Jingwei2
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2012-04-02
DOI: 10.1016/j.cplett.2012.02.014
卷: 531, 页:236-241
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We report implementation of the equation of motion coupled-cluster method for electron attachment (EOMEA-CC) based on a previously developed CC approach with spin-orbit coupling included in post-Hartree-Fock treatment at the CC singles and doubles level (CCSD). Time-reversal symmetry is exploited by dealing with one partner of a Kramers pair explicitly and determining the other one through time reversal. This EOMEA-CCSD approach has been applied to calculate properties of some open-shell atoms and molecules containing heavy elements and is found to be able to describe SOC effects with reasonable accuracy. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: CONSISTENT BASIS-SETS ;  CONVERGENT BASIS-SETS ;  RELATIVISTIC PSEUDOPOTENTIALS ;  EXCITATION-ENERGIES ;  SINGLES ;  ELEMENTS ;  GRADIENTS ;  GROUP-11 ;  ATOMS ;  HGH
语种: 英语
WOS记录号: WOS:000301931800045
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143096
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Chem Laser, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Dong-Dong,Wang, Fan,Guo, Jingwei. Equation of motion coupled cluster method for electron attached states with spin-orbit coupling[J]. CHEMICAL PHYSICS LETTERS,2012,531:236-241.
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