CCL: solvent models in MOPAC

[Andreas Klamt <klamt!=!cosmologic.de>]

 Sent to CCL by: Andreas Klamt [klamt**cosmologic.de]
 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
 andras.borosy_-_givaudan.com schrieb:
>  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
>  
 --
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 Dr. habil. Andreas Klamt
 COSMOlogic GmbH&CoKG
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 51381 Leverkusen, Germany
 Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
 e-mail: klamt|-|cosmologic.de
 web:    www.cosmologic.de
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