CCL: solvent models in MOPAC

 Sent to CCL by: Andreas Klamt [klamt**]
 Dear Andras,
I am not absolutely sure, which kind of improvement you are looking for. We at COSMOlogic are doing our conformational searches for low-energy conformations in gas-phase and solution since long based on AM1-gasphase and AM1/COSMO in a locally modified version of MOPAC7. Altogether we do it in a sophisitcated procedure called COSMOconf , involving an initial molecular perception for relevant flexible bonds, potential intramolecular H-bonds, ... followed by multiple AM1/MOPAC runs with constraints (which are enabled in our version) and subsequent constraint-released optimizations, geometry clustering, AM1/COSMO runs for the lowest energy cluster representatives, and final selection of the lowest energy gasphase and COSMO conformations. On top of that, COSMOconf can further reduce the conformations by sigma profile similarity, it can submit DFT/COSMO jobs for the low-lying MOPAC conformations, and several things more.
We have just released COSMOconf as a product. For a test installation please contact us.
 Andreas schrieb:
 Dear Colleagues,
Might conformer generation be improved (both HF and geometry) in MOPAC by adding a solvent model like Tomasi:
 Or anything else?
 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 -
 Dr. habil. Andreas Klamt
 COSMOlogic GmbH&CoKG
 Burscheider Str. 515
 51381 Leverkusen, Germany
 Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
 e-mail: klamt|-|
       Your Competent Partner for
       Computational Chemistry and Fluid Thermodynamics