Re: Changing the oxidation state in FEFF

[Gilles Hug <gilles.hug@onera.fr>]

If you use a SCF cycle to calculate potentials it doesn't look very meaningful to change the oxidation state.
The charge should be calculated during SCF.
Gilles

Le mercredi, 31 mars 2004, à 14:51 Europe/Paris, Wojciech Gawelda a écrit :

> I was wondering whether it is possible to change the oxidation state of the absorber in FEFF input file (is there any card that could be helpful doing so)?
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