[cclib-devel] Fwd: Gaussian PBC

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

---------- Forwarded message ----------
From: Nuno A. G. Bandeira <nun...@is...>
Date: 2008/9/22
Subject: Re: [cclib-devel] Gaussian PBC
To: Noel O'Boyle <bao...@gm...>


Hi!
>
> Regarding PBC, I think it is an easy fix (although I could be wrong).
> I have a feeling this has been fixed in SVN or that I have a test file
> somewhere. Just in case, can you send us a small test file (public
> domain and zipped please) that I can look at...?
>

I think the problem is the coordinate read out which isn't parsed correctly.

Anyway here's one example from the manual.



--
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
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