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Date: Tue, 17 Oct 2006 07:00:01 +0200
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Forum: ADF and ADF-GUI discussions

Topic: How i can put the charge of a metal atom in the create atom

Link	Post Time	Author	Message Excerpt
355	16 Oct 2006, 11:10 AM CEST	marcelswart	I think you should be able to just put for instance CHARGE 2 in the input, as in: $ADFBIN/adf -n1 << eor Create Ni $ADFRESOURCES/TZP/Ni Charge 2 end input eor Otherwise, first do a create run with neutral atom, then do one for the charged atom: $ADFBIN/adf -n1 << eor Create Ni $ADFRESOURCES/TZP/Ni end input eor mv TAPE21* t21.Ni_neutral $ADFBIN/adf -n1 << eor Atoms Ni 0.0 0.0 0.0 End Fragments Ni t21.Ni_neutral End INTEGRATION 10.0 10.0 Charge 2 end input eor mv TAPE21* t21.Ni_cation

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Received on 2006-10-17 07:00:02