Article ID: 1619 - Last Modified: October 10, 2011
How do I calculate the solvation energy of a molecule with Jaguar?
You should perform a geometry optimization with PBF solvation, and choose the gas phase optimized geometry as the reference. Jaguar runs both the gas phase geometry optimization and the optimization with the solvent. The two energies are reported in the output, as well as the solvation energy.
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