Subject: Re: CCL:Solvent in G98W

From: Christopher Cramer <[email-masked]>
Date: Wed, 17 Jan 2001 01:19:44 -0600 (CST)

Dr. Quan,

   AMSOL will do this for you at semiempirical levels, GAMESOL at ab initio
levels. Both are distributed by us after signing a license
agreement (GAMESOL is a plug-in to GAMESS, which must be obtained from Mark
Gordon's group at Iowa State, and both are free).

   For more information see the MC^2 software page linked at
comp.chem.umn.edu

Chris Cramer

Phung Quan
>
> Dear CCLers,
> We are using G98W.
> We'd like to calculate free energy (delta G) of an organic compound in
> many kinds of solvents. However we could only do this in some solvents
> which are available in Gaussian 98. In case we want to operate in other
> solvent such as cyclopentanon, what should we do?
> We really need your help!
> Best regards
>
-- 

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Chris at Univ. of Barcelona             Cramer Family in Barcelona
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c/o Professor Javier Luque              Via Augusta 228 4/3
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Permanent data:

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
--------------------------
Phone:  (612) 624-0859 || FAX:  (612) 626-2006
[email-masked]
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