Configuration interaction study of electronic structures of CdCl including spin-orbit coupling

2017 ◽  
Vol 677 ◽  
pp. 92-98 ◽  
Author(s):  
Shutao Zhao ◽  
Jicheng Cui ◽  
Rui Li ◽  
Bing Yan
Keyword(s):  
Configuration Interaction ◽  
Electronic Structures ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Study

Configuration Interaction Study on the AlBr Molecule Including Spin–Orbit Coupling

2016 ◽  
Vol 120 (44) ◽  
pp. 8786-8793 ◽  
Author(s):  
Xiaoting Liu ◽  
Dandan Shi ◽  
Shimin Shan ◽  
Peiyuan Yan ◽  
Haifeng Xu ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Study

Configuration interaction studies on the spectroscopic properties of PbO including spin–orbit coupling

2016 ◽  
Vol 25 (7) ◽  
pp. 073101 ◽  
Author(s):  
Wang Luo ◽  
Rui Li ◽  
Zhiqiang Gai ◽  
RuiBo Ai ◽  
Hongmin Zhang ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Spectroscopic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Studies

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics

2021 ◽  
Author(s):  
Jie Liu ◽  
Zhenggang Lan ◽  
Jinlong Yang
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Efficient Implementation ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...

scholarly journals Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients

2019 ◽  
Vol 150 (1) ◽  
pp. 014106 ◽  
Author(s):  
Nicole Bellonzi ◽  
Gregory R. Medders ◽  
Evgeny Epifanovsky ◽  
Joseph E. Subotnik
Keyword(s):  
Configuration Interaction ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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