From owner-chemistry- at -ccl.net Wed Nov 2 16:53:00 2005 From: "jmmckel~~attglobal.net" To: CCL Subject: CCL: XYZ grad to internal gradients Message-Id: <-29865-051102193527-25115-DhvkCYMZPYuc+pChcLNVDw+/-server.ccl.net> X-Original-From: jmmckel!A!attglobal.net Date: Wed, 02 Nov 2005 15:46:18 +0000 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