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Fully polarizable QM/MM approach based on fluctuating charges and fluctuatingdipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), isextended to the calculation of vertical excitation energies of solvatedmolecular systems. Excitation energies are defined within two differentsolvation regimes, i.e. linear response (LR), where the response of the MMportion is adjusted to the QM transition density, and corrected-Linear Response(cLR) in which the MM response is adjusted to the relaxed QM density, thusbeing able to account for charge equilibration in the excited state. The model,which is specified in terms of three physical parameters (electronegativity,chemical hardness, and polarizability) is applied to vacuo-to-watersolvatochromic shifts of aqueous solutions of para-nitroaniline, pyridine andpyrimidine. The results show a good agreement with their experimentalcounterparts, thus highlighting the potentialities of this approach.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Electronic Transitions for a Fully Polarizable QM/MM Approach Based on  Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear  Response Regimes