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Continuum solvation models enable electronic structure calculations ofsystems in liquid environments, but because of the large number of empiricalparameters, they are limited to the class of systems in their fit set(typically organic molecules). Here, we derive a solvation model with noempirical parameters for the dielectric response by taking the linear responselimit of a classical density functional for molecular liquids. This modeldirectly incorporates the nonlocal dielectric response of the liquid using anangular momentum expansion, and with a single fit parameter for dispersioncontributions it predicts solvation energies of neutral molecules with an RMSerror of 1.3 kcal/mol in water and 0.8 kcal/mol in chloroform and carbontetrachloride. We show that this model is more accurate for strongly polar andcharged systems than previous solvation models because of the parameter-freeelectric response, and demonstrate its suitability for ab initio solvation,including self-consistent solvation in quantum Monte Carlo calculations.

Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz