Subject: Calculation of solvation free energy in Gaussian 03

From: "fuyao" <fuyao|at|mail.ustc.edu.cn>
Date: Sun, 28 Mar 2004 21:33:03 +0800

Dear CCLs,

Recently we started to test the performance of new PCM model in Gaussian 03.DPCM with UAHF radii is default in G98,and IEF-PCM with UAO radii is default in G03 now.We can read solvation free energies derectly from Delta G(solv) in G98(Both electrostatic and nonelectrostatic terms were considered).However,in G03 it doesn't allows for the calculation of Delta G(solv) if we don't add the SCFVAC keyword.(see example1)And also the recommended radii for this type of calculation are UAHF.

Can we still read solvation free energies derectly as Delta G(solv) by adding SCFVAC keyword when we use other radii?  

By our primary testing,some solvation free energies is not as good as the ones gotten by G98.So we wondered if IEF-PCM with UAO radii is specilized for some method and basis set such as the UAHF applied on radii optimized for the HF/6-31G(d) level of theory.Did anyone have any experience on new PCM model in G03?

Your generous help will be highly appreciated. I will summary our reply and discuss.

fuyao