CCL:G: Extended Huckel for Band structure calculation on Gaussian
- From: "Nuno A. G. Bandeira"
<nuno.bandeira.|a|.ist.utl.pt>
- Subject: CCL:G: Extended Huckel for Band structure calculation on
Gaussian
- Date: Fri, 14 Sep 2012 00:20:47 +0100
Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira#ist.utl.pt]
On 13/09/2012 15:20, Beneberu, Habtamu hbeneberu(a)udc.edu wrote:
My question are
1) Can one do band structure calculation using Extended Huckel with Gaussian, if
so how can I solve the error message?
You can't do any PBC calculations in Gaussian other than with DFT or HF.
Try either MOPAC2012 (with PM7) or Yaehmop from sourceforge.
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Nuno A. G. Bandeira, AMRSC
C8 - Centro de Química e Bioquímica
FCUL, Campo Grande
Lisbon 1749-016
PORTUGAL
http://www.researcherid.com/rid/B-6399-2012
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa
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