To sample the fluctuations of the coumarin dye, mixed quantum mechanical/molecular mechanical (QM/MM) dynamics of the molecule in a 30 Å solvent sphere in open boundary conditions were performed, with the QM region confined to the chromophore. QM/MM dynamics were run using the interface between Amber 81 and TeraChem, and the force field parameters for the Toluene solvent was generated using AmberTools. The QM region was treated using density-funtional theory (DFT) at the CAM-B3LYP 83 /6-31+G* 84 level of theory.