COSMO solvation model: Difference between revisions

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:<math>f(\varepsilon)=\frac{\varepsilon-1}{\varepsilon+x},</math>
 
where the value of ''x'' should be set to 0.5 for neutral molecules and to 0.0 for ions, see original derivation.<ref name=":1">{{Cite book|title=From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design|last=Klamt|first=Andreas|publisher=Elsevier|year=2005|isbn=9780444519948|___location=Boston, MA, USA|pages=}}</ref> It must be noted that the value of x is erroneously set to 0 in the quite popular C-PCM reimplementation of COSMO in Gaussian.
 
From the thus determined solvent charges ''q'' and the known charge distribution of the molecule, the energy of the interaction between the solvent and the solute molecule can be calculated.