From owner-chemistry ":at:" ccl.net Sun Aug 28 22:27:37 2005
From: "CCL" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Re: Turbomole - point charges
X-Original-From: Huniar*o*chemie.uni-karlsruhe.de
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Date: Tue, 16 Aug 2005 00:33:14 +0200
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Sent to CCL by: Huniar*o*chemie.uni-karlsruhe.de
Dear Jana,

> In other words, the coordinates for the location of the point charge are 
> diffrent from what I specified in the control file. Moreover, for some 
> reason, that I do not understand, the point charge is zero.

this is an old and odd bug in Turbomole. It is just a wrong output of the list
of point charges. The charges and coordinates are treated correctly (add more
charges and check the self energy and the total energy with other programs - the
results should be the very same...)
This bug has been fixed in version 5.7.

Best regards,

Uwe

--------------------------------------------------------------------
Uwe Huniar                      | Institut f. physikalische Chemie
                                | Lehrstuhl fuer theoretische Chemie
                                | Universitaet Karlsruhe
Tel.: +49(0)721-608-2924        | Kaiserstrasse 12
Fax.: +49(0)721-608-7225        | D-76128 Karlsruhe / Germany
EMail: Uwe.Huniar*o*chemie.uni-karlsruhe.de