Heroimage Institut Fuer Oberflaechenforschung

VASPSol

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VASPsol is an implicit solvation model implemented into the plane-wave DFT code VASP. VASPsol describes the effect of electrostatics, cavitation, and dispersion on the interaction between a solute and solvent.

VASPsol also provides a computationally efficient means to calculate the effects of solvation on molecules and crystal surfaces as well as reaction barriers.

The strength of this solvation model implementation is its capability to handle large periodic systems such as metal and semiconductor surfaces and its interoperability with standard ultrasoft pseudopotential and projector-augmented wave potential libraries.