cid a75effd5eb8fd66aaa24419b6226731cff491e24619f59f10172bdeb9c2dbe5a · original · open access · via openalex
Title: SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community Authors: Mickaël Véril; Anthony Scemama; Michel Caffarel; Filippo Lipparini; Martial Boggio‐Pasqua; Denis Jacquemin; Pierre‐François Loos Venue: Zenodo (CERN European Organization for Nuclear Research) Year: 2020 Canonical: doi:10.5281/zenodo.4297011 URL: https://doi.org/10.5281/zenodo.4297011 Collector: openalex OA: true ABSTRACT 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.