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Protocol solvation

This revision is from 2010/03/25 16:00. You can Restore it.

Simplifies calculation of solvation energies with dielectric solvent models. Runs two calculations, one in solvent, and the other in solvent, and prints the difference.

When the solvation energy has more components and they are not part of the total energy read in by cuby, keyword energy_component_add might be useful.


The two calculations are specified in two subsection, vacuum and solvated. The subsection vacuum is not needed when the method is specified at the root level of the input file.


Solvation energy calculation in Gaussian 03

job: solvation
interface: gaussian
charge: 0
  gaussian_keywords: HF/6-31G(d) SP
  gaussian_keywords: HF/6-31G(d) SP SCRF=(PCM,Solvent=Water)