Subject: Re: No Subject Given By The Author

From: [email-masked] (Robert Zalesny)
Date: Fri, 9 Nov 2001 16:50:22 +0100 (MET)

The method that you wanted to use for geometry optimization is very expensive.
My advice is to use IEFPCM instead. It would be better to exlude cavitation
and dispersion during geometry optimization (as a matter of fact these
two copmponents tend to cancel very often). If you use GAUSSIAN program
it can be achieved by the use of NODIS and NOCAV keywords. For optimized
geometry you can calculate dG with cav. and disp. 
Robert Zalesny
Quantum Chemistry Group
Wroclaw University of Technology