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.
Lafiosca, P., Gomez, S., Giovannini, T., Cappelli, C. (2022). Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18(3), 1765-1779 [10.1021/acs.jctc.1c01066].
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
Giovannini T.
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2022-01-01
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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