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学科主题: 物理化学
题名: Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling
作者: Tu, Zheyan1, 2;  Yang, Dong-Dong2;  Wang, Fan2;  Guo, Jingwei1
通讯作者: FanWang
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-07-21
DOI: 10.1063/1.3611052
卷: 135, 期:3, 页:034115
收录类别: SCI
文章类型: Article
部门归属: 7
项目归属: 7T2
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
摘要: Symmetry exploitation in closed-shell Coupled-cluster theory with spin-orbit coupling
研究领域[WOS]: Physics
英文摘要: In the present work, we report exploitation of spatial symmetry in calculations of ground state energy and analytic first derivatives of closed-shell molecules based on our previously developed coupled-cluster (CC) approach with spin-orbit coupling. Both time-reversal symmetry and spatial symmetry for D-2h and its subgroups are exploited in the implementation. The symmetry of a certain spin case for the amplitude, intermediate, or density matrix is determined by the symmetry of the corresponding spin functions and the direct product decomposition method is employed in computations involving these quantities. The reduction in computational effort achieved through the use of spatial symmetry is larger than the order of the molecular single point group. Symmetry exploitation renders application of the CC approaches with spin-orbit coupling to larger closed-shell molecules containing heavy elements with high accuracy. (C) 2011 American Institute of Physics. [doi:10.1063/1.3611052]
关键词[WOS]: PRODUCT DECOMPOSITION APPROACH ;  DENSITY-FUNCTIONAL METHODS ;  POINT-GROUP SYMMETRY ;  MANY-BODY METHODS ;  HARTREE-FOCK ;  ELECTRON CORRELATION ;  MOLECULAR SYMMETRY ;  ENERGY GRADIENTS ;  BASIS-SETS ;  AB-INITIO
语种: 英语
WOS记录号: WOS:000293094100016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115753
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.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Chem Laser, Dalian 116023, Peoples R China
2.Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China

Recommended Citation:
Tu, Zheyan,Yang, Dong-Dong,Wang, Fan,et al. Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(3):034115.
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