From owner-chemistry@ccl.net Thu Sep 13 19:27:00 2012
From: "Nuno A. G. Bandeira nuno.bandeira(0)ist.utl.pt" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Extended Huckel for Band structure calculation on Gaussian
Message-Id: <-47594-120913192101-922-qlcZUYMqvyBN8ftngHamMw|a|server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira.|a|.ist.utl.pt>
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Date: Fri, 14 Sep 2012 00:20:47 +0100
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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.


-- 
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
--