Cargando…
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?
[Image: see text] The performance of the most recent density functionals is assessed for charge-transfer (CT) excitations using comprehensive intra- and intermolecular CT benchmark sets with high-quality reference values. For this comparison, the state-of-the-art range-separated (RS) and long-range-...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908740/ https://www.ncbi.nlm.nih.gov/pubmed/35200021 http://dx.doi.org/10.1021/acs.jctc.1c01307 |