CCL: solvent models in MOPAC

From: andras.borosy^givaudan.com
Subject: CCL: solvent models in MOPAC
Date: Thu, 13 Dec 2007 18:58:00 +0100

Dear Colleagues,

Might conformer generation be improved (both HF and geometry) in MOPAC by adding a solvent model like Tomasi:

http://cc-ipcp.icp.ac.ru/mopac93.pdf

Or anything else?

Regards,

Dr. András Péter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - Dübendorf - Switzerland
T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com