Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

Molecular Physics ◽

10.1080/00268976.2018.1439188 ◽

2018 ◽

Vol 116 (7-8) ◽

pp. 935-943 ◽

Author(s):

Zhifan Wang ◽

Fan Wang

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.4979491 ◽

2017 ◽

Vol 146 (13) ◽

pp. 134108 ◽

Author(s):

Zhanli Cao ◽

Fan Wang ◽

Mingli Yang

Keyword(s):

Heavy Element ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.4704894 ◽

2012 ◽

Vol 136 (17) ◽

pp. 174102 ◽

Author(s):

Zheyan Tu ◽

Fan Wang ◽

Xiangyuan Li

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

The Journal of Chemical Physics ◽

10.1063/1.4964859 ◽

2016 ◽

Vol 145 (15) ◽

pp. 154110 ◽

Author(s):

Zhanli Cao ◽

Fan Wang ◽

Mingli Yang

Keyword(s):

Ionization Potential ◽

Electron Attachment ◽

Approximate Equation ◽

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Equation of motion coupled cluster method for electron attached states with spin–orbit coupling

Chemical Physics Letters ◽

10.1016/j.cplett.2012.02.014 ◽

2012 ◽

Vol 531 ◽

pp. 236-241 ◽

Author(s):

Dong-Dong Yang ◽

Fan Wang ◽

Jingwei Guo

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co

Molecular Physics ◽

10.1080/00268976.2015.1063730 ◽

2015 ◽

Vol 113 (19-20) ◽

pp. 2999-3013 ◽

Author(s):

Zhebing Liu ◽

Lee M.J. Huntington ◽

Marcel Nooijen

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method ◽

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Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.4917041 ◽

2015 ◽

Vol 142 (14) ◽

pp. 144109 ◽

Author(s):

Zhifan Wang ◽

Shu Hu ◽

Fan Wang ◽

Jingwei Guo

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Jahn−Teller Effect versus Spin−Orbit Coupling in X2E CH3S: An ab Initio Study by the Equation-of-Motion Coupled Cluster Method and Multiconfiguration Quasi-Degenerate Second-Order Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/jp040443f ◽

2004 ◽

Vol 108 (47) ◽

pp. 10594-10601 ◽

Author(s):

Aleksandr V. Marenich ◽

James E. Boggs

Keyword(s):

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method ◽

Ab Initio Study ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Second Order Perturbation Theory

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Coupled-cluster method for the electronic structure and spectroscopic constants in halohydride cations with spin–orbit coupling

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138590 ◽

2021 ◽

Vol 773 ◽

pp. 138590

Author(s):

Zhanli Cao ◽

Xiaojun Zhou ◽

Yunguang Zhang ◽

JianXia Qi

Keyword(s):

Electronic Structure ◽

Orbit Coupling ◽

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Analytical energy gradients for ionized states using equation-of-motion coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.5088639 ◽

2019 ◽

Vol 150 (15) ◽

pp. 154114 ◽

Author(s):

Xiaojun Zhou ◽

Zhanli Cao ◽

Fan Wang

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

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Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

The Journal of Chemical Physics ◽

10.1063/1.4960954 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074110 ◽

Author(s):

Himadri Pathak ◽

Sudip Sasmal ◽

Malaya K. Nayak ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Ionization Potential ◽

Relativistic Equation ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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