Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides

We have evaluated the performance of various density functionals, covering generalized gradient approximation (GGA), global hybrid (GH) and range‐separated hybrid (RSH), using time dependent density functional theory (TDDFT) for computing vertical excitation energies against experimental absorption...

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Detalles Bibliográficos
Autores principales: Narsaria, Ayush K., Ruijter, Julian D., Hamlin, Trevor A., Ehlers, Andreas W., Guerra, Célia Fonseca, Lammertsma, Koop, Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2020
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7317478/
https://www.ncbi.nlm.nih.gov/pubmed/32142173
http://dx.doi.org/10.1002/jcc.26188

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7317478/
https://www.ncbi.nlm.nih.gov/pubmed/32142173
http://dx.doi.org/10.1002/jcc.26188

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