Closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.2968136 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064113 ◽

Author(s):

Fan Wang ◽

Jürgen Gauss ◽

Christoph van Wüllen

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

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Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.3611052 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034115 ◽

Author(s):

Zheyan Tu ◽

Dong-Dong Yang ◽

Fan Wang ◽

Jingwei Guo

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

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Excitation energies of closed-shell atoms based on equation-of-motion coupled-cluster theory with spin-orbit coupling

Scientia Sinica Chimica ◽

10.1360/n032015-00155 ◽

2016 ◽

Vol 46 (1) ◽

pp. 80-91 ◽

Author(s):

硕张 ◽

治钒王 ◽

繁王 ◽

null Shuo Zhang, Zhifan Wang, Fan Wang

Keyword(s):

Closed Shell ◽

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

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Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.3245954 ◽

2009 ◽

Vol 131 (16) ◽

pp. 164113 ◽

Author(s):

Fan Wang ◽

Jürgen Gauss

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Second Derivatives

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Equation-of-Motion Coupled-Cluster Theory for Excitation Energies of Closed-Shell Systems with Spin–Orbit Coupling

Journal of Chemical Theory and Computation ◽

10.1021/ct500854m ◽

2014 ◽

Vol 10 (12) ◽

pp. 5567-5576 ◽

Author(s):

Zhifan Wang ◽

Zheyan Tu ◽

Fan Wang

Keyword(s):

Closed Shell ◽

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

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Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.3000010 ◽

2008 ◽

Vol 129 (17) ◽

pp. 174110 ◽

Author(s):

Fan Wang ◽

Jürgen Gauss

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

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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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Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.4908536 ◽

2015 ◽

Vol 142 (10) ◽

pp. 104109 ◽

Author(s):

Katharina Krause ◽

Wim Klopper

Keyword(s):

Excited States ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

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A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg 2 Based on the Coupled-Cluster Theory with Spin—Orbit Coupling

Chinese Physics Letters ◽

10.1088/0256-307x/32/6/063101 ◽

2015 ◽

Vol 32 (6) ◽

pp. 063101

Author(s):

Zhe-Yan Tu ◽

Wen-Liang Wang

Keyword(s):

Bond Length ◽

High Precision ◽

Orbit Coupling ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

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Equation-of-motion coupled-cluster theory for double electron attachment with spin–orbit coupling

The Journal of Chemical Physics ◽

10.1063/5.0032716 ◽

2020 ◽

Vol 153 (21) ◽

pp. 214118

Author(s):

Minggang Guo ◽

Zhifan Wang ◽

Fan Wang

Keyword(s):

Electron Attachment ◽

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Double Electron

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Excitation Energies of UO22+, NUO+, and NUN Based on Equation-of-Motion Coupled-Cluster Theory with Spin–Orbit Coupling

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b02985 ◽

2017 ◽

Vol 121 (20) ◽

pp. 3966-3975 ◽

Author(s):

Shuo Zhang ◽

Fan Wang

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

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