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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…
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
Thomas V. Papineau, Denis Jacquemin, Morgane Vacher
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings b…
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
Pierre-François Loos, Filippo Lipparini, Denis Jacquemin
Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet and triplet excited states have attracted considerable attention due to their…
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…