160 citations · 217 across the 2 of their papers we have counts for
6 papers
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…