From owner-chemistry:~at~:ccl.net Thu Nov  3 04:27:01 2005
From: "Noel O Boyle no228;;cam.ac.uk" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: XYZ grad to internal gradients
Message-Id: <-29868-051103042440-10627-steYR7b9dvBMAW9QR5Mn3g-*-server.ccl.net>
X-Original-From: "Noel O'Boyle" <no228\a/cam.ac.uk>
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Date: Thu, 03 Nov 2005 09:24:21 +0000
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Sent to CCL by: "Noel O'Boyle" [no228{=}cam.ac.uk]
This is the sort of thing that you may find in an open-source
computational chemistry package (if you are not worried about the
quality control :-). At the moment, I am aware of three open-source
packages: PyQuante, GAMESS and MPQC (use Google).

Regards,
Noel.

On Wed, 2005-11-02 at 15:46 +0000, jmmckel~~attglobal.net wrote:
> Sent to CCL by: jmmckel-$-attglobal.net
> Hello..
> 
> I have a set of cartesian coordinates and the corresponding cartesian 
> gradients, and the connectivities for each atom in a Z-matrix form.  Can 
> someone point me to a routine or two that can be adapted to convert the 
> cartesian gradients into internal gradients?
> 
> Many thanks,
> 
> John McKelvey> 
> 
>