[DFTB-Plus-User] Aluminium in Waveplot

Mario Wolter 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?

Best regards

Karlsruhe Institute of Technology (KIT)
Theoretical Chemical Biology

Mario Wolter

Kaiserstr. 12
Geb. 30.44
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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