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arXiv · 2506.11590

The QUEST Database of Highly-Accurate Excitation Energies

Pierre-François Loos·Martial Boggio-Pasqua·Aymeric Blondel·Filippo Lipparini·Denis Jacquemin
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Abstract

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 1489 \emph{aug}-cc-pVTZ VTEs (731 singlets, 233 doublets, 461 triplets, and 64 quartets) for both valence and Rydberg transitions occurring in molecules containing from 1 to 16 non-hydrogen atoms. \textsc{Quest} also includes a significant list of VTEs for states characterized by a partial or genuine double-excitation character, known to be particularly challenging for many computational methods. The vast majority of the reported values are deemed chemically-accurate, that is, are within $\pm0.05$ eV of the FCI/\emph{aug}-cc-pVTZ estimate. This allows for a balanced assessment of the performance of popular excited-state methodologies. We report the results of such benchmarks for various single- and multi-reference wavefunction approaches, and provide extensive supporting information allowing testing of other models. All corresponding data associated with the \textsc{quest} database, along with analysis tools, can be found in the associated \textsc{GitHub} repository at the following URL: https://github.com/pfloos/QUESTDB.

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Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel, Filippo Lipparini, Denis Jacquemin. 2025-06-13. The QUEST Database of Highly-Accurate Excitation Energies. https://doi.org/10.1021/acs.jctc.5c00975

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