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

Aulia Sukma Hutama hutamaaulia at gmail.com
Thu Sep 4 10:39:17 CEST 2014


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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