QUESTDB: A database of highly accurate excitation energies for the electronic structure community
Published in WIREs Computational Molecular Science, 2021
Recommended citation: Véril, M, Scemama, A, Caffarel, M, et al. QUESTDB: A database of highly accurate excitation energies for the electronic structure community. WIREs Comput Mol Sci. 2021;e1517. https://doi.org/10.1002/wcms.1517 http://mveril.github.io/files/2021-02-17-QUESTDB-A-database-of-highly-accurate-excitation-energies-for-the-electronic-structure-community.pdf
We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π, n → π, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules.
Recommended citation: Véril, M, Scemama, A, Caffarel, M, et al. QUESTDB: A database of highly accurate excitation energies for the electronic structure community. WIREs Comput Mol Sci. 2021;e1517. https://doi.org/10.1002/wcms.1517
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