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.
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
Lafiosca P.;Gomez S.;Giovannini T.;Cappelli C.
2022
Abstract
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.File in questo prodotto:
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acs.jctc.1c01066.pdf
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