From ooms@couperin.scf.fundp.ac.be Mon Oct 7 03:14:01 1996 Received: from hermes.fundp.ac.be for ooms@couperin.scf.fundp.ac.be by www.ccl.net (8.7.5/950822.1) id CAA04317; Mon, 7 Oct 1996 02:33:25 -0400 (EDT) Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; (5.65v3.2/1.1.8.2/14Dec95-0443PM) id AA15855; Mon, 7 Oct 1996 07:36:50 +0100 Received: from cms-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA20248; Mon, 7 Oct 1996 07:32:25 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 7 Oct 1996 08:41:20 +0100 To: chemistry@www.ccl.net From: ooms@couperin.scf.fundp.ac.be (ooms) Subject: CUBE/VISUALIZATION Dear CCL, I would like to visualize the CUBE output files from a gaussian94 with InsightII (Biosym/MSI). Does anybody have information on the .grd file format or on freeware programs who can do this ? Thanking you in advance Fred --------------------------------------- Ooms Frederic Faculte Universitaire Notre-Dame de la Paix Laboratoire de Chimie Moleculaire Structurale Rue de Bruxelles 61 B-5000 Namur (BELGIUM) Tel : 32(81) 724569 - Fax : 32(81) 724530 e-mail :ooms@scf.fundp.ac.be From grzesb@asp.biogeo.uw.edu.pl Mon Oct 7 10:14:03 1996 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.7.5/950822.1) id JAA09190; Mon, 7 Oct 1996 09:55:11 -0400 (EDT) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA24639; Mon, 7 Oct 96 15:13:16 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9610071413.AA24639@asp.biogeo.uw.edu.pl> Subject: NMR shielding tensors for H To: chemistry@www.ccl.net X-Mailer: ELM [version 2.4 PL22] Content-Type: text Dear Netters, Recently I've read article by Cheeseman el al. about calculating absolute and relative NMR shielding tensors from different level of theory ( HF, MP2 and DFT) for different basis sets. The article is very interesting but the auhtors deal only with more "difficult cases - C, N and B atoms". I am interested in predicting NMR shielding tensors for H atoms in molecules ( it seems a easier case). Could anyone point me to similar article where I could find a systematic study of predicting NMR shielding tensors for H atom and it dependency on level of theory and basis set ? Any comments are also most welcomed! Best regards, Grzegorz Bakalarski ICM|Warsaw University POLAND grzesb@asp.biogeo.uw.edu.pl From smb@smb.chem.niu.edu Mon Oct 7 11:14:08 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.7.5/950822.1) id LAA09508; Mon, 7 Oct 1996 11:05:39 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA23494 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net>); Mon, 7 Oct 1996 10:05:39 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net) id AA05068; Mon, 7 Oct 96 07:58:46 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@www.ccl.net) id AA07764; Mon, 7 Oct 96 07:58:45 -0500 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id HAA12091; Mon, 7 Oct 1996 07:58:44 -0500 Date: Mon, 7 Oct 1996 07:58:44 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199610071258.HAA12091@smb.chem.niu.edu> To: chemistry@www.ccl.net Subject: Registration for ECCC3 Open The registration period for ECCC-3 is now open. You can register at http://hackberry.chem.niu.edu:8000/new.user.htm The conference home page is at http://hackberry.chem.niu.edu/ECCC3/ (There is a link on this page to the registarion site.) We have developed a new conferencing interface and invite all participants to test it our before the conference begins. This allows each participant to become familiar with the tools and allows us to discover any bugs before the conference begins. ECCC-3 will have about 60 papers. Full bastracts will be available within a few days. There is no registration fee for the conference. We encourage all computational chemists to participate. The full conference will begin on November 1, 1996. Steve Bachrach, on behalf of the ECCC-3 Scientific Organizing Committee Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802