[DFTB-Plus-User] Strange molecular orbital from waveplot ?

[Gabriele Penazzi]

Dear Aulia,

I don't have experience with Avogadro, but some visualization codes can
mess up the units or the origin in cube files. I had similar problems
with Paraview. I suggest you to try with a different visualizer, VMD for
example, and see if the problem persists.

Gabriele



On 09/04/2014 10:39 AM, Aulia Sukma Hutama wrote:
> Dear DFTB+ users,
>
> I am trying to plot the molecular orbital of Coronene (C24H12). But
> somehow, the molecular orbital pictures seem to be strange. Is my
> calculation or my visualizer  that is wrong? I use avogadro for the
> visualizer and I use mio-0-1 set for all atoms. I attach the
> dftb_in.hsd, detailed.xml, waveplot_in.hsd file and example of orbital
> number 60 (HOMO). I have tried with the water molecule as in the
> examples and it seems no problem. Your helps are much appreciated.
>
> Aulia
>
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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