205 citations
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12 papers · 1 filter
Photodissociation of Cr(CO)bpy: A non-adiabatic dynamics investigation
Bartosz Ciborowski, Morgane Vacher
Carbonyl complexes of metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mecha…
A Mountaineering Strategy to Excited States: Accurate Vertical Transition Energies and Benchmarks for Substituted Benzenes
Pierre-François Loos, Denis Jacquemin
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{Véril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}…
Excited states of polonium(IV): Electron correlation and spin-orbit coupling in the Po^{4+} free ion and in the bare and solvated [PoCl5]^- and [PoCl6]^{2-} complexes
Nadiya Zhutova, Florent Réal, Eric Renault +2
Polonium (Po, Z = 84) is a main-block element with poorly known physico-chemical properties. Not much information has been firmly acquired since its discovery by Marie and Pierre C…
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
Yann Damour, Mickaël Véril, Fábris Kossoski +4
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of…
How accurate are EOM-CC4 vertical excitation energies?
Pierre-François Loos, Devin A. Matthews, Filippo Lipparini +1
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for ver…
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
Mickaël Véril, Anthony Scemama, Michel Caffarel +4
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures (, , doubl…