QUESTDB: A database of highly accurate excitation energies for the electronic structure community

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. These values have been obtained usi...

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Bibliographic Details
Main Authors:	Boggio-Pasqua, M. (Author), Caffarel, M. (Author), Jacquemin, D. (Author), Lipparini, F. (Author), Loos, P.-F (Author), Scemama, A. (Author), Véril, M. (Author)
Format:	Article
Language:	English
Published:	John Wiley and Sons Inc 2021
Subjects:	Ab initio electronic structure methods benchmark Calculations Complete basis set limit Configuration-interaction calculations coupled cluster theory database Electronic structure Electronic structure theory excitation energies Excitation energy excited states Excited states full configuration interaction Incremental Strategy Medium-sized molecules Molecules Numerical methods Vertical excitation energy Wave function method Wave functions
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View Fulltext in Publisher

QUESTDB: A database of highly accurate excitation energies for the electronic structure community

Internet

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