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[abinit-forum] Hirshfeld Charges

From: Leonardo Matheus <leommj@usp.br>
To: forum@abinit.org
Subject: [abinit-forum] Hirshfeld Charges
Date: Thu, 14 Jan 2010 17:26:50 -0200
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Hello,
I'm trying to calculate the Hirshfeld Charges for organic compounds.
I've already calculated some of them, all without problems. But now
I'm calculating the charges for the "propanoic acid", and although the
SCF finishes without any warning or problem, the calculated charges
are all wrong (for example, I got a carbon atom with charge -8). What
can be wrong in my calculation?
The input and output files are attached.
Thanks,
Leonardo

Attachment: cut3d.out
Description: Binary data

Attachment: prop.in
Description: Binary data

Attachment: prop.log
Description: Binary data

[abinit-forum] Hirshfeld Charges, Leonardo Matheus, 01/14/2010