From owner-chemistry@ccl.net Sun Nov 4 14:28:00 2007 From: "Tanja van Mourik tanja.vanmourik^st-andrews.ac.uk" To: CCL Subject: CCL:G: NMR with Gaussian Message-Id: <-35553-071104142609-31379-08sSVsHL+JMUONGyoeTsAA[A]server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 4 Nov 2007 18:56:28 +0000 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik{=}st-andrews.ac.uk] Hi All, I have a few questions on the calculation of NMR parameters with Gaussian 03. - Is it possible to compute the NMR shielding tensors for selected atoms only? - Can one calculate NMR spin-spin couplings with ONIOM, where one of the levels is not HF or DFT? When doing such a calculation for the shielding tensors, Gaussian just computes the tensors of those atoms that are in the QM part (which is what I want). However, when trying to calculate also spin-spin couplings, I get the error message: "Spin-Spin coupling only with HF and DFT.". I tried to restrict the calculation of the spin-spin couplings to the atoms in the QM part only (where the QM part is HF or DFT), but that did not help. I selected the atoms using the IOP(10/48=10) option, which works for non-ONIOM calculations. I also tried to restrict the atoms with NMR=(GIAO,Spinspin,ReadAtoms), but then Gaussian complains that there is a syntax error in the input line. I use Gaussian 03, Revision D.01. Would someone know how to solve this problem? I'd appreciate any help with this. Best wishes, Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow School of Chemistry, University of St. Andrews North Haugh, St. Andrews Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik]*[st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm ================================================================= ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk From owner-chemistry@ccl.net Sun Nov 4 16:55:01 2007 From: "Jeff Nauss jnauss#,#accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for November and December Message-Id: <-35554-071104164612-5419-UT+rANO3hvbIGNZemoF31g]=[server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Sun, 4 Nov 2007 12:56:50 -0800 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss[a]accelrys.com] Accelrys Inc. are holding the following training workshops during November and December 2008. These events are designed to help you get more value > from your Accelrys software, helping you to better accomplish your research goals. For the on-line presentations, the price is $175 per three hour session for all customers. November 2007 Introduction to Discovery Studio 7 Nov (8am PST) InsightII to Discovery Studio Migration 12 Nov (8am PST) Catalyst to Discovery Studio Migration 28 Nov (4pm GMT) December 2007 Note that some of these events in December are tentative and may be rescheduled. Please check for the latest updates at http://www.accelrys.com/services/training/general/calendar.html. Introduction to Discovery Studio 3 Dec (8am PST) Docking & Scoring in Discovery Studio 4 Dec (8am PST) De Novo Design with Discovery Studio 5 Dec (8am PST) Pharmacophore Generation (Parts 1 & 2) 6 & 7 Dec (8am PST) Protein Homology Modeling in DS 10 Dec (8am PST) Sequence Analysis for Homology Modeling 11 Dec (8am PST) Introduction to Material Studio 11 Dec (4pm GMT) Scripting in Materials Studio 12 Dec (4pm GMT) Simulations in Discovery Studio (Parts 1 & 2) 12 & 13 Dec (8am PST) Catalyst to Discovery Studio Migration 17 Dec (4pm GMT) Further details can be found on our website at http://www.accelrys.com/training/general/calendar.html and http://www.accelrys.com/training/general/calendar_online.html Questions regarding scheduling and content should be directed to workshops-,-accelrys.com. --. Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From owner-chemistry@ccl.net Sun Nov 4 21:24:00 2007 From: "Patrick Pang skpang _ ctimail.com" To: CCL Subject: CCL: chemistry dictionary (can pronounce) Message-Id: <-35555-071104212212-25194-uUTIwfHHz+mWAaeW8BGycg%a%server.ccl.net> X-Original-From: "Patrick Pang" Date: Sun, 4 Nov 2007 21:22:08 -0500 Sent to CCL by: "Patrick Pang" [skpang() ctimail.com] Dear all, Are there any chemistry dictionary which can pronounce chemical names and chemistry terms? Patrick Pang My e-mail address is skpang^-^ctimail.com