CCL:G: Extended Huckel for Band structure calculation on Gaussian

["Nuno A. G. Bandeira" <nuno.bandeira.|a|.ist.utl.pt>]

 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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