4 papers
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
Jakub Širůček, Boris Le Guennic, Yann Damour +2
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interacti…
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,…
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}…
State-Specific Coupled-Cluster Methods for Excited States
Yann Damour, Anthony Scemama, Denis Jacquemin +2
We reexamine CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau det…