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学科主题: 物理化学
题名: Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling
作者: Wang, Zhifan1;  Hu, Shu2;  Wang, Fan3;  Guo, Jingwei2
通讯作者: FanWang
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-04-14
DOI: 10.1063/1.4917041
卷: 142, 期:14, 页:144109
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed. (C) 2015 AIP Publishing LLC.
关键词[WOS]: CONNECTED TRIPLE EXCITATIONS ;  CONSISTENT BASIS-SETS ;  CONVERGENT BASIS-SETS ;  ELECTRON-ATTACHED STATES ;  VI DIATOMIC-MOLECULES ;  CONFIGURATION-INTERACTION ;  FULL INCLUSION ;  FOCK-SPACE ;  EOM-CCSDT ;  RELATIVISTIC PSEUDOPOTENTIALS
语种: 英语
WOS记录号: WOS:000352969600011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143718
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
3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610064, Peoples R China

Recommended Citation:
Wang, Zhifan,Hu, Shu,Wang, Fan,et al. Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(14):144109.
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