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Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
[Image: see text] Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies, such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate system sizes. Here, we introduce a new varia...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097287/ https://www.ncbi.nlm.nih.gov/pubmed/35471972 http://dx.doi.org/10.1021/acs.jctc.1c00548 |