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We introduce a multimodel approach to the simulation of the opticalproperties of molecular dyes in solution, whereby the effects of thermalfluctuations and of dielectric screening on the absorption spectra areaccounted for by explicit and implicit solvation models, respectively. Thermaleffects are treated by averaging the spectra of molecular configurationsgenerated by an ab initio molecular-dynamics simulation where solvent moleculesare treated explicitly. Dielectric effects are then dealt with implicitly bycomputing the spectra upon removal of the solvent molecules and theirreplacement with an effective medium, in the spirit of a continuum solvationmodel. Our multimodel approach is validated by comparing its predictions withthose of a fully explicit-solvation simulation for cyanidin-3-glucoside(cyanin) chromophore in water. While multimodel and fully explicit-solventspectra may differ considerably for individual configurations along thetrajectory, their time averages are remarkably similar, thus providing a solidbenchmark of the former and allowing us to save considerably on the computerresources needed to predict accurate absorption spectra. The power of theproposed methodology is finally demonstrated by the excellent agreement betweenits predictions and the absorption spectra of cyanin measured at strong andintermediate acidity conditions.

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution