The QUEST Database of Highly-Accurate Excitation Energies
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866917510467551232 |
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| author | Loos, Pierre-François Boggio-Pasqua, Martial Blondel, Aymeric Lipparini, Filippo Jacquemin, Denis |
| author_facet | Loos, Pierre-François Boggio-Pasqua, Martial Blondel, Aymeric Lipparini, Filippo Jacquemin, Denis |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2506_11590 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The QUEST Database of Highly-Accurate Excitation Energies Loos, Pierre-François Boggio-Pasqua, Martial Blondel, Aymeric Lipparini, Filippo Jacquemin, Denis Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory Computational Physics 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. |
| title | The QUEST Database of Highly-Accurate Excitation Energies |
| topic | Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory Computational Physics |
| url | https://arxiv.org/abs/2506.11590 |