98 citations · 284 across the 7 of their papers we have counts for
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physics.chem-ph2018★ 31 cited
Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory
Yassine Bouchafra, Avijit Shee, Florent Real +2
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X, X = F-At) in water. This approach is based on ele…
physics.chem-ph2018★ 98 cited
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher +1
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calcul…