[DFTB-Plus-User] Aluminium in Waveplot
balint.aradi at bccms.uni-bremen.de
Thu Feb 17 18:29:22 CET 2011
> 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.
Certainly you need the exponents and the coefficients for the aluminum
to plot aluminum orbitals! Those exponents you should get from the
person who created that aluminum parameters. Otherwise if it does not
really matter, substitute it with something which is close to aluminum
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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