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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2021
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| Materias: | |
| 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 |