From owner-chemistry@ccl.net Thu Nov 3 04:27:01 2005 From: "Noel O Boyle no228;;cam.ac.uk" To: CCL Subject: CCL: XYZ grad to internal gradients Message-Id: <-29868-051103042440-10627-steYR7b9dvBMAW9QR5Mn3g-*-server.ccl.net> X-Original-From: "Noel O'Boyle" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 03 Nov 2005 09:24:21 +0000 Mime-Version: 1.0 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> > >