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Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

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L.H.M. acknowledges the “Instituto Universitario de Materiales (IUMA)” for a research internship. The work in Alicante is supported by the projects AICO/2018/175 from the Regional Government (GVA/FSE) and FIS2015-64222-C2-2-P from… Click to show full abstract

L.H.M. acknowledges the “Instituto Universitario de Materiales (IUMA)” for a research internship. The work in Alicante is supported by the projects AICO/2018/175 from the Regional Government (GVA/FSE) and FIS2015-64222-C2-2-P from the “Ministerio de Ciencia, Innovacion y Universidades”. E.B. thanks ANR (“Agence Nationale de la Recherche”) and CGI (“Commissariat a l'Investissement d'Avenir”) for financial support through Labex SEAM (Science and Engineering for Advanced Materials and devices) ANR 11 LABX 086, ANR 11 IDEX 05 02.

Keywords: double hybrid; functionals applied; applied atomic; nonempirical double; hybrid density; density functionals

Journal Title: International Journal of Quantum Chemistry
Year Published: 2020

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