A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

[Image: see text] The numerous existing publications on benchmarking quantum chemistry methods for excited states rarely include Charge Transfer (CT) states, although many interesting phenomena in, e.g., biochemistry and material physics involve the transfer of electrons between fragments of the sys...

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Detalles Bibliográficos
Autores principales: Kozma, Balázs, Tajti, Attila, Demoulin, Baptiste, Izsák, Róbert, Nooijen, Marcel, Szalay, Péter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467641/
https://www.ncbi.nlm.nih.gov/pubmed/32502351
http://dx.doi.org/10.1021/acs.jctc.0c00154

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467641/
https://www.ncbi.nlm.nih.gov/pubmed/32502351
http://dx.doi.org/10.1021/acs.jctc.0c00154

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