378 citations · 2.7k across the 29 of their papers we have counts for
6 papers · 1 filter
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies
Rudraditya Sarkar, Pierre-François Loos, Martial Boggio-Pasqua +1
Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide refer…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Bicyclic Systems
Pierre-François Loos, Denis Jacquemin
Pursuing our efforts to define highly-accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including ite…
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…
Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach
Michael Winter, Manon H. E. Bousquet, Denis Jacquemin +2
We study the carbon dimer defect in a hexagonal boron-nitride monolayer using the GW and Bethe-Salpeter many-body perturbation theories within a finite size cluster approach. While…
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…
Reference Energies for Intramolecular Charge-Transfer Excitations
Pierre-François Loos, Massimiliano Comin, Xavier Blase +1
In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly-accurate vertical transition energies for…