To study the effects of solvent interactions and chromophore vibrations on the absorption spectrum of CV, mixed quantum mechanical/molecular mechanical (QM/MM) dynamics were carried out using the TeraChem 66,67 (QM) and AMBER (MM) software interface. Two different condensed phase environments were considered: The nonpolar solvent toluene and the polar protic solvent methanol. This choice was motivated by the significant differences in the experimentally reported lineshapes of CV in these solvents (see Ref. 2 and Fig. ). Force-field parameters for CV and toluene were generated using the generalized AMBER force field (GAFF) and antechamber. For methanol, a standard non-polarizable AMBER FF was used. An MD timestep of 0.5 fs was used throughout, both for initial FF equilibrations and QM/MM dynamics.