Subject: Re: CCL:W:Seeking for methods for geometry optimization in solution

From: Marcel Swart <m.swart +*+ few.vu.nl>
Date: Mon, 25 Apr 2005 08:56:01 +0200

How do you treat the solution ? By a continuum model ?
Then you should try ADF, which has COSMO as solvation model,
and which in my experience converges the geometry of organic
anions in aqueous solution perfectly; see

J. Org. Chem. 70 (2005) 3542-3553

On Apr 25, 2005, at 5:21 AM, Xi, , Chen wrote:

> Hi, everyone
>    I just encountered a diffcult problem which has to
> optimize the geometry of a organic anion molecules in
> aqueous solution. I've tested Gaussian03 and found the
> optimization can not get converged at all. Could you
> recommend a method or program to finish the job? Thank
> you.
>
>
>
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your  
> Subject: line
> and send your message to:  CHEMISTRY +*+ ccl.net
>
> Send your subscription/unsubscription requests to:  
> CHEMISTRY-REQUEST +*+ ccl.net
> HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs
>
> If your is mail bouncing from ccl.net domain due to spam filters,  
> please
> use the Web based form from CCL Home Page
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- 
> +-+
>
>
>
>
>
>
––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel		+31-(0)20-5987619
Fax		+31-(0)20-5987629
E-mail	m.swart +*+ few.vu.nl
Web		http://www.few.vu.nl/~swart
––––––––––––––––––––––––––––––––––––––––––––