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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

Treating spin-orbit coupling at different levels in equation-of-motion coupled-cluster calculations

Minggang Guoa Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu, People’s Republic of ChinaView further author information
,
Zhifan Wangb College of Chemistry and Life Science, Chengdu Normal University, Chengdu, People’s Republic of ChinaView further author information
&
Fan Wanga Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu, People’s Republic of ChinaCorrespondence[email protected]
View further author information
Article: e1785029 | Received 16 Mar 2020, Accepted 16 Jun 2020, Published online: 30 Jun 2020

Citations (6)

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Read on this site (1)

Zhe Lin, Chaoqun Zhang & Lan Cheng. (2023) Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories. Molecular Physics 0:0.
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Articles from other publishers (5)

Yanzhao Lu, Zhifan Wang & Fan Wang. (2023) Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations. The Journal of Chemical Physics 159:24.
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Wenjian Liu. (2022) Perspective: Simultaneous treatment of relativity, correlation, and QED . WIREs Computational Molecular Science 13:4.
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Ning Zhang, Yunlong Xiao & Wenjian Liu. (2022) SOiCI and iCISO: combining iterative configuration interaction with spin–orbit coupling in two ways. Journal of Physics: Condensed Matter 34:22, pages 224007.
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Yanzhao Lu, Zhifan Wang & Fan Wang. (2022) Intermediate Hamiltonian Fock-space coupled-cluster theory for excitation energies, double ionization potentials, and double electron attachments with spin–orbit coupling. The Journal of Chemical Physics 156:11.
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Minggang Guo, Zhifan Wang & Fan Wang. (2020) Equation-of-motion coupled-cluster theory for double electron attachment with spin–orbit coupling. The Journal of Chemical Physics 153:21.
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