scholarly journals Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory

2018 ◽  
Vol 121 (26) ◽  
Author(s):  
Yassine Bouchafra ◽  
Avijit Shee ◽  
Florent Réal ◽  
Valérie Vallet ◽  
André Severo Pereira Gomes
Keyword(s):  
Equation Of Motion ◽  
Coupled Cluster ◽  
Halide Ions ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Ionization Energies ◽  
Predictive Simulations

scholarly journals Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

2017 ◽  
Vol 13 (11) ◽  
pp. 5572-5581 ◽  
Author(s):  
J. Coleman Howard ◽  
James C. Womack ◽  
Jacek Dziedzic ◽  
Chris-Kriton Skylaris ◽  
Benjamin P. Pritchard ◽  
...  
Keyword(s):  
Excited States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Dielectric Model ◽  
Electronically Excited
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