SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community (Q6698290)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community |
Dataset published at Zenodo repository. |
Statements
Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitationenergies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets.
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29 November 2020
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