Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones.