[cclib-devel] Fwd: Gaussian PBC

[Noel O'B. <bao...@gm...>]

---------- Forwarded message ----------
From: Nuno A. G. Bandeira <nun...@is...>
Date: 2008/9/23
Subject: Re: [cclib-devel] Gaussian PBC
To: Noel O'Boyle <bao...@gm...>



Also, Mayer bond orders are twice as much as they should  be in
Gaussian outputs.
You can confirm that with any Gaussian run. Somehow along the way
cclib overmultiplies the values by two.

Best,
Nuno

--
Nuno A. G. Bandeira, AMRSC  Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group, Faculty of Science
University of Lisbon - C8 building, Campo Grande, 1749-016
Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon
--