Keyword category:

Solvation: AMSOL

Description

The free energy of a system in solution is defined by the SMx models to be the sum of the electronic-nuclear energy of solute, the polarization free energy of solvation, and the cavity-dispersion-solvent structure free energy. In order to calculate the free energy of solvation we must subtract from this sum the electronic-nuclear energy of the solute in the gas phase. The keywords used for accomplishing this are TRUES and HGAS=n.nn, where n.nn is the so called heat of formation (kcal/mol) in the gas phase.

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