Olivier Visser wrote:
> 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.
Another idea is to use Molekel http://www.cscs.ch/molekel/ It will read
your ADF output file and you can save the coordinates as xyz.
Molekel is available for both unix and windows but you can't read ADF
orbitals in the Windows molekel unless you have a pre-made TAPE41 file.
-- "The peasant who wants to harvest in his lifetime cannot wait for the ab initio theory of weather. Chemists, like peasants, believe in rules, but cunningly manage to interpret them as occasion demands" * H. G. von Schnering 'Angew. Chem. Int. Ed. (Eng) 1981,20,33' * Nuno A. G. Bandeira - IST, Lisbon -------------------------------------- -- "The peasant who wants to harvest in his lifetime cannot wait for the ab initio theory of weather. Chemists, like peasants, believe in rules, but cunningly manage to interpret them as occasion demands" * H. G. von Schnering 'Angew. Chem. Int. Ed. (Eng) 1981,20,33' * Nuno A. G. Bandeira - IST, Lisbon --------------------------------------Received on 2003-06-30 20:04:24
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