From chemistry-request@server.ccl.net Sun Oct 22 17:25:37 2000 Received: from victory.scs.uiuc.edu (victory.scs.uiuc.edu [130.126.224.248]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA24492 for ; Sun, 22 Oct 2000 17:25:37 -0400 Received: from localhost (lori@localhost) by victory.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id QAA14342 for ; Sun, 22 Oct 2000 16:15:32 -0500 (CDT) Date: Sun, 22 Oct 2000 16:15:32 -0500 (CDT) From: Betty To: chemistry@ccl.net Subject: NMR Shielding Isosurfaces Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings! I am investigating the NMR chemical shielding tensors in various amino acid residues and peptides using primarily deMon and Gaussian. I would like to include graphical interpretations of the chemical shielding in my analysis but have been unsuccessful in finding a satisfactory description of chemical shielding isosurfaces. The Gaussian website shows examples of such isosurfaces and provides a tutorial to generate the isosurfaces but do not actually give an explanation of "...the shielding density applied in the z-direction mapped on the current density iso-surface in the z-direction..." I am currently awaiting a response from Gaussian to this question but thought a CCL subscriber may be able to provide some insight. I apologize if this is not the proper forum for this question but would greatly appreciate any comments. Many thanks! Lori Sanders Graduate Assistant University of Illinois Urbana IL 61801