171 citations · 1.2k across the 40 of their papers we have counts for
3 papers · 1 filter
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…
Selected configuration interaction dressed by perturbation
Yann Garniron, Anthony Scemama, Emmanuel Giner +2
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the deter…
Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu complexes
Emmanuel Giner, David Tew, Yann Garniron +1
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-plana…