2 papers
physics.chem-ph2025
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…
physics.chem-ph2024
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…