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

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 ◽  
Spin Orbit ◽  
Coupled Cluster Method ◽  
Ab Initio Study ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Second Order Perturbation Theory

Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements

2017 ◽  
Vol 19 (5) ◽  
pp. 3713-3721 ◽  
Author(s):  
Zhanli Cao ◽  
Zhendong Li ◽  
Fan Wang ◽  
Wenjian Liu
Keyword(s):  
Equation Of Motion ◽  
Heavy Elements ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Method ◽  
Efficient Treatment ◽  
Two Component

An accurate and efficient treatment of spin–orbit splittings has been achieved by combining the sf-X2C+soc-DKH1 Hamiltonian with the equation-of-motion coupled-cluster method.

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