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Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
[Image: see text] We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The resulting method (DFTB/FQ) is then extended to the linear response within the TD-DFTB framework and...
| 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/PMC8908768/ https://www.ncbi.nlm.nih.gov/pubmed/35184553 http://dx.doi.org/10.1021/acs.jctc.1c01066 |