[DFTB-Plus-User] Aluminium in Waveplot
mario.wolter at kit.edu
Thu Feb 17 18:06:12 CET 2011
Dear DFTB+ users,
I am trying to plot the orbitals of an aluminium containing organic material.
I did the calculations with the mio parameters and some appropriate ones for the aluminium.
Now I need to plot the orbitals of this complex, but this does not seem to work very well without parameters for the aluminium,
altough I dont really need the orbitals of the aluminium as they are indifferent for my application.
So are there some parameters for aluminium in waveplot available?
Or is there a way to disregard the aluminium in waveplot?
Karlsruhe Institute of Technology (KIT)
Theoretical Chemical Biology
76131 Karlsruhe, Germany
Phone: +49 721 608-45704
KIT – University of the State of Baden-Wuerttemberg and
National Laboratory of the Helmholtz Association
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