SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
DOI10.5281/zenodo.4297012Zenodo4297012MaRDI QIDQ6698290FDOQ6698290
Dataset published at Zenodo repository.
Filippo Lipparini, Mickaël Véril, Denis Jacquemin, Pierre-Francois Loos, Michel Caffarel, Martial Boggio-Pasqua, Anthony Scemama
Publication date: 29 November 2020
Copyright license: Creative Commons Attribution 4.0 International
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.
This page was built for dataset: SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
