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...

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Detalles Bibliográficos
Autores principales: Lafiosca, Piero, Gómez, Sara, Giovannini, Tommaso, Cappelli, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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
Descripción
Sumario:[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 challenged to study absorption spectra of large condensed-phase systems.

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