241 citations · 1.3k across the 13 of their papers we have counts for
13 papers
The QUEST Database of Highly-Accurate Excitation Energies
Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel +2
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes…
Reference Energies for Double Excitations: Improvement and Extension
Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos +1
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels,…
Reference Vertical Excitation Energies for Transition Metal Compounds
Denis Jacquemin, Fábris Kossoski, Franck Gam +2
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{Véril \textit{et al.}, \textit{W…
Benchmarking CASPT3 Vertical Excitation Energies
Martial Boggio-Pasqua, Denis Jacquemin, Pierre-François Loos
Based on 280 reference vertical transition energies of various natures (singlet, triplet, valence, Rydberg, , , and double excitations) extracted from the QUEST d…
Reference Energies for Cyclobutadiene: Automerization and Excited States
Enzo Monino, Martial Boggio-Pasqua, Anthony Scemama +2
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry,…
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…
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…
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
Rudraditya Sarkar, Martial Boggio-Pasqua, Pierre-François Loos +1
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performan…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua +1
Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua +2
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-a…
Reference Energies for Double Excitations
Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama +2
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-funct…
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Andrew J. Atkins, Francesco Talotta, Leon Freitag +2
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on t…
Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry
Antoine Comby, Samuel Beaulieu, Martial Boggio-Pasqua +8
Unravelling the main initial dynamics responsible for chiral recognition is a key stepin the understanding of many biological processes. However this challenging task requires a se…