378 citations
- Nantes UniversitéFR51 papers
- Centre National de la Recherche ScientifiqueFR48 papers
- Laboratoire de Chimie et Physique QuantiquesFR32 papers
- Université Toulouse III - Paul SabatierFR29 papers
- Université de ToulouseFR19 papers
- Université Fédérale de Toulouse Midi-PyrénéesFR18 papers
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- Institut NéelFR7 papers
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- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
8 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…
Correlation Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule
T. Barillot, O. Alexander, B. Cooper +46
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago an…