Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited states of bimolecular complexes. MSDFT is a hybrid wave function theory (WFT) and density functional theory, in which dynamic correlation is first inco...

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Detalles Bibliográficos
Autores principales: Zhao, Ruoqi, Hettich, Christian P., Chen, Xin, Gao, Jiali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9881008/
https://www.ncbi.nlm.nih.gov/pubmed/36713117
http://dx.doi.org/10.1038/s41524-021-00624-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9881008/
https://www.ncbi.nlm.nih.gov/pubmed/36713117
http://dx.doi.org/10.1038/s41524-021-00624-3

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