calculation
Date: Fri, 12 Nov 2004 13:52:26 +0100
To: "Espen Tangen" <espen.tangen_at_chem.uit.no>
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In your ADF input file specify the following line:

FILE xyz result.xyz

This will create a file result.xyz, with xyz coordinates of each
geometry step.
You can generate a similar file with coordinates in mol or mopac format.

http://www.scm.com/Doc/Doc2004.01/ADFUsersGuide/page157.html

Regards,

Olivier.

On Nov 11, 2004, at 11:01 PM, Espen Tangen wrote:

> Hi. I am told that there is a key you can put in the end of the
> inputfile
> and then the adf2004-program writes the optimized geometry to a xyz
> file.
> How and where...
>
> Regards
>
> Espen
>
>

..............................................
Olivier Visser, Scientific Computing & Modelling,
Chemistry Department R141, Vrije Universiteit,
De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Phone : +31 20 444 7625 Fax: +31 20 444 7629
E-mail: visser@scm.com WWW: http://www.scm.com
Received on 2004-11-12 17:17:08