QUEST Database of Highly-Accurate Excitation Energies
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| Titel: | QUEST Database of Highly-Accurate Excitation Energies |
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| Autoren: | Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel, Filippo Lipparini, Denis Jacquemin |
| Publikationsjahr: | 2025 |
| Schlagwörter: | Biophysics, Molecular Biology, Cancer, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, within ± 0, vertical transition energies, rydberg transitions occurring, many computational methods, https :// github, deemed chemically accurate, corresponding data associated, associated github repository, quest also includes, accurate excitation energies, quest database, excitation character, vast majority, various single, states characterized, state methodologies, significant list, reported values, pvtz estimate, popular excited, particularly challenging, large number, hydrogen atoms |
| Beschreibung: | We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489 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. 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 ±0.05 eV of the FCI/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 multireference wave function approaches, and provide extensive Supporting Information allowing testing of other models. All corresponding data associated with the quest database, along with analysis tools, can be found in the associated GitHub repository at the following URL: https://github.com/pfloos/QUESTDB. |
| Publikationsart: | article in journal/newspaper |
| Sprache: | unknown |
| DOI: | 10.1021/acs.jctc.5c00975.s001 |
| Verfügbarkeit: | https://doi.org/10.1021/acs.jctc.5c00975.s001 https://figshare.com/articles/journal_contribution/QUEST_Database_of_Highly-Accurate_Excitation_Energies/29865870 |
| Rights: | CC BY-NC 4.0 |
| Dokumentencode: | edsbas.43DB561C |
| Datenbank: | BASE |
Nájsť tento článok vo Web of Science | Abstract: | We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489 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. 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 ±0.05 eV of the FCI/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 multireference wave function approaches, and provide extensive Supporting Information allowing testing of other models. All corresponding data associated with the quest database, along with analysis tools, can be found in the associated GitHub repository at the following URL: https://github.com/pfloos/QUESTDB. |
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| DOI: | 10.1021/acs.jctc.5c00975.s001 |