In this work, for the cationic cresyl violet (CV + ) chromophore in methanol, we parametrize custom force fields and perform both FFMD and quantummechanics/molecular-mechanics (QM/MM) AIMD simulations, followed by QM/MM TDDFT excited state calculations, to simulate its resonance Raman and UV-Vis absorption spectra. The CV + chromophore, also known as oxazine-9, is a member of the family of organic cationic oxazine dyes widely used as both laser dyes and fluorescence sensors. CV + is sensitive to the local hydrogen bonding and dielectric environment, and the absorption and fluorescence, resonance Raman, and nonlinear optical spectra have been measured experimentally in a variety of solvent environments. The absorption spectrum of CV + in methanol is broad, with a maximum at 2.1 eV and a shoulder at 2.25 eV. This shoulder could be due to a higher lying excited state, but previous studies suggest it is from a vibronic transition between the ground state and bright S 1 state. Here we analyze the environmental and vibronic contributions to the computed linear absorption spectrum using the trajectorybased approach. We find that different hydrogen-bonding solvent molecules play different roles in shaping the absorption spectrum, demonstrating the importance of accurate treatment of chromophore-solvent interactions in both MD simulations and TDDFT calculations.