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[abinit-forum] Hirshfeld Charges

From: Leonardo Matheus <leommj@usp.br>
To: forum@abinit.org
Cc: "Marilia J. Caldas" <mjcaldas@usp.br>
Subject: [abinit-forum] Hirshfeld Charges
Date: Wed, 2 Dec 2009 15:12:19 -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, 12/02/2009