From dgeuenic {*at*} tu-bs.de Tue Jun 23 02:52:38 1998 Received: from rzcomm1.rz.tu-bs.de (root;at;rzcomm1.rz.tu-bs.de [134.169.9.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA07851 Tue, 23 Jun 1998 02:52:33 -0400 (EDT) Received: from rzab0.rz.tu-bs.de (daemon \\at// rzab0.rz.tu-bs.de [134.169.9.28]) by rzcomm1.rz.tu-bs.de (8.8.6/8.8.6) with ESMTP id IAA07669 for ; Tue, 23 Jun 1998 08:52:17 +0200 (METDST) Received: from tu-bs.de (ppp343.ts.rz.tu-bs.de) by rzab0.rz.tu-bs.de with ESMTP (1.37.109.24/15.6) id AA018954727; Tue, 23 Jun 1998 08:52:07 +0200 Sender: NetUser1: at :ws.rz.tu-bs.de Message-Id: <358F6CE7.2D9A5237 ^at^ tu-bs.de> Date: Tue, 23 Jun 1998 08:52:56 +0000 From: Daniel Geuenich X-Mailer: Mozilla 4.05 [en] (X11; I; Linux 2.0.33 i586) Mime-Version: 1.0 To: chemistry %-% at %-% www.ccl.net Subject: Summary:G:3D-grid of current density tensors Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL-lers, Some days ago I asked the following question: > My question concerns the computation of > NMR/magnetic properties under Gaussian 94. > > I am interested in generating a plot of the current density. > When using the NMR=CSGT or NMR=IGAIM keyword, Gaussian 94 > prints only one current density tensor, but what I need is > a calculation of the current density tensor over a > 3-dimensional grid of points. > > Is it possible to do this with Gaussian 94? When not, which > program is capable of doing such a job? Here is the only answer I received: > Dr. Geuenich, > > G94 does not include this capability. I know that some work > by Todd Keith with ProAIMS and the IGAIM option he worked on could > generate this but I don't believe it is in the distributed version of > ProAIM. Thanks to D. J. Fox.