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[pascal boulet <pascal.boulet@univ-provence.fr>]

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>
>
>> In which dataset (I presume the 1st)?


No, I meant the tolvrs in DS 4-17. But first, as Xavier said, it is
better to check the pseudopotential...

Pascal

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Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
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Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
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http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
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