Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool

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Authors: Federica Maschietto, Marco Campetella, Juan Sanz García, Carlo Adamo, Ilaria Ciofini

Journal title: The Journal of Chemical Physics

Journal number: 154/20

Journal publisher: American Institute of Physics

Published year: 2021

Published pages: 204102

DOI identifier: 10.1063/5.0050680

ISSN: 0021-9606