CCL: XYZ grad to internal gradients
- From: "Noel O'Boyle" <no228\a/cam.ac.uk>
- Subject: CCL: XYZ grad to internal gradients
- Date: Thu, 03 Nov 2005 09:24:21 +0000
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>
>
>