Dear Dr Yubo,

You can save the geometries of the molecule in an ASCII file using the
FILE key.

Add the following line to the input of your adf calculation:

FILE xyz coords

will save the coordinates in XYZ format, in a file called 'coords'.
You may specify a full path, or you need to make sure that you copy
this file if you are executing adf in a scratch directory.

You can also save the coordinates in MOPAC or MOL format.

For more information, see page 117 of the ADF Users Guide.

Regards,

Olivier.

On Monday, June 30, 2003, at 05:45 PM, Yubo Fan wrote:

> Hi,
> I've started to adf calculations recently. But I have no easy way to
> read the optimized geometry into Cerius on Unix or Chem3D on Windows.
> Is there any way or small program to do the format transformation
> friendly? Thanks in advance.
>  
> Yubo
> ============================================================
> Dr. Yubo Fan               Email: yubofan_at_mail.chem.tamu.edu
> Department of Chemistry    Tel:   1-979-845-7222
> Texas A&M University
> College Station, TX 77843
> ============================================================
>

..............................................
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 2003-06-30 18:05:10