To ADF-list'ers,

I would like ADF to print the energy gradients for a molecule for a
specified geometry, i.e. a single point. I cannot find a keyword or any
information solely on this topic in the manual. Can anyone point me to
information concerning this?

I thought this could be solved by imitating an optimization (iter 1).
The gradients given in the output file for each iteration is rounded of
too crudely, and can therefore not be used without changing the source
code. One set of gradients are also given in the TAPE21 file, but does
not seem to correspond to the gradients given in the outputfile. Does
anyone know how the gradients are structured and in what units they are
given
in the TAPE21 file?

Any experience/information on this topic will be greatly appreciated.

Sincerly,
Oystein Espelid.

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Øystein Espelid
Office: Jaegerstrasse 10-11, 10117 Berlin. Phone: +49-30-20192304
                                            Fax: +49-30-20192302
Private: Moritzstrasse 16, 10969 Berlin. Phone: +49-30-6146462
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Received on 1998-12-15 17:39:30