378 citations · 928 across the 8 of their papers we have counts for
3 papers · 1 filter
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…
A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
Pierre-François Loos, Anthony Scemama, Aymeric Blondel +3
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (…
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…