Subject: Solvation models and dG in GAMESS

From: FyD <[email-masked]>
Date: Fri, 25 Jan 2002 13:27:12 +0100 (CET)

Dear All,

I would like to compare free energy, dG of 2 conformations, in solvant and
in vacuo.
- In vacuo, dG is obtained from the dE corrected for ZPE, enthalpy thermal
effect and entropy obtained (from thermochemistry at 298K).
- In condensed phase, I tried 3 solvation models in GAMESS: COSMO, SCRF and PCM:
* COSMO and SCRF report total energy (a.u.)...
* PCM reports directly the free energy (Kcal/Mol)...

Why PCM directly reports free energy and COSMO/SCRF only total energy ?
Could you give me some review references on this topic ?

Thanks, regards,
Francois