Spin-orbit coupling constants from coupled-cluster response theory

Ove Christiansen; Jürgen Gauss; Bernd Schimmelpfennig

doi:10.1039/a908995k

Spin-orbit coupling constants from coupled-cluster response theory

Physical Chemistry Chemical Physics ◽

10.1039/a908995k ◽

2000 ◽

Vol 2 (5) ◽

pp. 965-971 ◽

Cited By ~ 74

Author(s):

Ove Christiansen ◽

Jürgen Gauss ◽

Bernd Schimmelpfennig

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Response Theory

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Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Chemical Physics ◽

10.1016/j.chemphys.2011.05.002 ◽

2012 ◽

Vol 395 ◽

pp. 115-121 ◽

Cited By ~ 24

Author(s):

Inkoo Kim ◽

Young Choon Park ◽

Hyungjun Kim ◽

Yoon Sup Lee

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Cluster Methods

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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 ◽

Cited By ~ 11

Author(s):

Zhanli Cao ◽

Fan Wang ◽

Mingli Yang

Keyword(s):

Heavy Element ◽

Open Shell ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Method

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1.1.6 Selected diamagnetic ionic susceptibilities, Pascal constants, and one-electron spin-orbit coupling constants

Magnetic Properties of Coordination and Organometallic Transition Metal Compounds - Landolt-Börnstein - Group II Molecules and Radicals ◽

10.1007/10201323_11 ◽

2005 ◽

pp. 27-29

Author(s):

E. König ◽

G. König

Keyword(s):

Electron Spin ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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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 ◽

Cited By ~ 3

Author(s):

Xiaojun Zhou ◽

Zhanli Cao ◽

Fan Wang

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Theory ◽

Cluster Theory

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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 ◽

Cited By ~ 33

Author(s):

Zheyan Tu ◽

Fan Wang ◽

Xiangyuan Li

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Method

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Spin–orbit coupling constants for the 2E states of CH3O and CH3F+

The Journal of Chemical Physics ◽

10.1063/1.443228 ◽

1982 ◽

Vol 76 (5) ◽

pp. 2765-2766 ◽

Cited By ~ 9

Author(s):

David L. Cooper

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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Theoretical study of spin-orbit coupling constants for O2+ (A 2Π3/2,1/2u, v+=0–17 and a 4Π5/2,3/2,1/2,−1/2u, v+=0–25)

The Journal of Chemical Physics ◽

10.1063/1.1402170 ◽

2001 ◽

Vol 115 (16) ◽

pp. 7393-7400 ◽

Cited By ~ 8

Author(s):

D. G. Fedorov ◽

M. S. Gordon ◽

Y. Song ◽

C. Y. Ng

Keyword(s):

Theoretical Study ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b09218 ◽

2019 ◽

Vol 123 (12) ◽

pp. 2325-2339 ◽

Cited By ~ 3

Author(s):

Shiro Koseki ◽

Nikita Matsunaga ◽

Toshio Asada ◽

Michael W. Schmidt ◽

Mark S. Gordon

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Transition Elements ◽

Model Core Potentials ◽

Effective Core Potentials

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Spin–orbit coupling and electron correlation at various coupled-cluster levels for closed-shell diatomic molecules

Physical Chemistry Chemical Physics ◽

10.1039/c3cp51749g ◽

2013 ◽

Vol 15 (41) ◽

pp. 17922 ◽

Cited By ~ 7

Author(s):

Zhifan Wang ◽

Fan Wang

Keyword(s):

Electron Correlation ◽

Diatomic Molecules ◽

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit

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Non-empirical calculation of spin-orbit coupling constants for some linear triatomic molecules

Molecular Physics ◽

10.1080/00268977300100441 ◽

1973 ◽

Vol 25 (2) ◽

pp. 483-488 ◽

Cited By ~ 6

Author(s):

J.A. Horsley ◽

J.A. Hall

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Triatomic Molecules

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