From chemistry-request@www.ccl.net Sat Oct 3 08:44:24 1998 Received: from serenity.mcc.ac.uk (serenity.mcc.ac.uk [130.88.200.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA14076 Sat, 3 Oct 1998 08:44:23 -0400 (EDT) Received: from nessie.mcc.ac.uk ([130.88.200.20] ident=root) by serenity.mcc.ac.uk with esmtp (Exim 1.92 #2) for CHEMISTRY@www.ccl.net id 0zPR2t-0001X4-00; Sat, 3 Oct 1998 13:44:23 +0100 Received: from serenity.mcc.ac.uk (serenity.mcc.ac.uk [130.88.200.93]) by nessie.mcc.ac.uk (8.8.8/8.8.8) with ESMTP id NAA22368 for ; Sat, 3 Oct 1998 13:44:22 +0100 (BST) (envelope-from patrick@trigger.ch.umist.ac.uk) From: patrick@trigger.ch.umist.ac.uk Received: from [130.88.113.96] (helo=om3.ch.umist.ac.uk) by serenity.mcc.ac.uk with smtp (Exim 1.92 #2) for CHEMISTRY%www.ccl.net@nessie.mcc.ac.uk id 0zPR2s-0001X2-00; Sat, 3 Oct 1998 13:44:22 +0100 Received: by om3.ch.umist.ac.uk (940406.SGI/) for CHEMISTRY%www.ccl.net@nessie.mcc.ac.uk id AA23623; Sat, 3 Oct 98 14:26:11 +0100 Date: Sat, 3 Oct 1998 14:26:11 +0100 (BST) Subject: HYPERFINE vs G TENSOR CALCULATION CONFUSION To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The recent answers concerning Dr Jensen's query on g-tensor calculation have probably created more confusion for the inexperienced in this field. Many of the answers referred to anisotropic HYPERFINE tensor calculations which have been relatively easy to calculate for some years using programs such as G94 using the keywords PROP IOP(6/17=2, 6/26=4). Papers >from my own group dating back to 1996 have discussed these data for large biological free radicals: 1. O'Malley, P.J; Collins, S.J. Chem Phys Lett 1996, 259, 296 2. O'Malley, P.J, Chem Phys Lett 1996 262 797 3. O'Malley, P.J. J. Phys. Chem. A, 1997, 101, 6334 4. O'Malley, P. J. J. Phys Chem. A, 1997, 101, 9813 5. O'Malley, P.J. J. Phys Chem A, 1998, 102, 248 There has also been extensive work done by Leif Erikkson's group in Sweden g-tensor calculations on the other hand are currently in their infancy and as far as I am aware are limited to quite specific codes and are not generally available. _________________________________________________________________________ Patrick J O'Malley Department of Chemistry Learn from the mistakes of others. UMIST You won't have time to make them Manchester all yourself! M60 1QD UK TEL: (061) 200 4536 FAX: (0161) 200 4019 E-mail: patrick@trigger.ch.umist.ac.uk WWW: http://uchsg14.ch.umist.ac.uk:8081/frame1.html SURF the PHOTOSYNTHESIS WEB at: http://uchsg14.ch.umist.ac.uk:8081/photo_web/startup.htm __________________________________________________________________________ From chemistry-request@www.ccl.net Sat Oct 3 10:21:51 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA14220 Sat, 3 Oct 1998 10:21:50 -0400 (EDT) Received: from europe.std.com (europe.std.com [199.172.62.20]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA21147 for ; Sat, 3 Oct 1998 10:21:49 -0400 (EDT) Received: from world.std.com by europe.std.com (8.7.6/BZS-8-1.0) id KAA23393; Sat, 3 Oct 1998 10:21:50 -0400 (EDT) Received: by world.std.com (TheWorld/Spike-2.0) id AA28838; Sat, 3 Oct 1998 10:21:50 -0400 Date: Sat, 3 Oct 1998 10:21:50 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199810031421.AA28838@world.std.com> To: chemistry@ccl.net Subject: Linux - commercial packages? Folks, I am interested in learning what commercial packages are available under Linux... Either email me directly and I'll summarize, or respond to CCL with a short blurb - this O/S has been getting a lot of good press lately and I'm curious. Thanks in advance! Joe Leonard jle@world.std.com From chemistry-request@www.ccl.net Sat Oct 3 13:08:54 1998 Received: from ozone.umsl.edu (ozone.umsl.edu [134.124.105.185]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA14516 Sat, 3 Oct 1998 13:08:54 -0400 (EDT) Received: from indy2 (indy2.umsl.edu [134.124.105.160]) by ozone.umsl.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id CAA21472 for ; Tue, 23 Jun 1998 02:22:08 -0700 Sender: wang@ozone.umsl.edu Message-ID: <35458056.167E@ozone.umsl.edu> Date: Tue, 28 Apr 1998 00:08:06 -0700 From: Wang Xia Reply-To: wang@ozone.umsl.edu Organization: University of Missouri-St. LOuis X-Mailer: Mozilla 2.0S (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL: Search small molecular cyrstal structures Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I would like to know where I can search and find some small organic molecular cyrstal structures, that is, some web sites of small molecules cyrstal structures database. Many thanks. Sincerely, Wang Xia