Published November 29, 2020
| Version v1
Dataset
Open
SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
Creators
- 1. CNRS
- 2. University of Pisa
- 3. Université de Nantes
Description
Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies 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.
Notes
European Research Council (ERC), European Union's Horizon 2020 research and innovation programme, Grant agreement No. 863481
Files
QUESTDB_SI.zip
Files
(1.8 MB)
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