CCL: XYZ grad to internal gradients



 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>
 >
 >