A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solventinduced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified to combine TDDFT with EFP. This new method is then used to perform a hybrid QM/MM molecular dynamics

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... ulation to generate a simulated spectrum of the n→π * vertical excitation energy of acetone in vacuum and with 100 water molecules. The calculated watersolvent effect on the vertical excitation energy exhibits a blueshift of the n→π * vertical excitation energy in acetone (Δω1=0.211 eV), which is in good agreement with the experimental blueshift.