Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

大型复杂分子体系的吸收特性:DFTB/波动电荷方法

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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.

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