From owner-chemistry@ccl.net Wed Oct 4 18:45:26 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id SAA15272; Wed, 4 Oct 1995 18:45:24 -0400 Received: from anugpo.anu.edu.au for aps501@anugpo.anu.edu.au by bedrock.ccl.net (8.6.10/950822.1) id SAA16759; Wed, 4 Oct 1995 18:45:21 -0400 Received: from leonard.anu.edu.au (aps501@leonard.anu.edu.au [150.203.2.15]) by anugpo.anu.edu.au (8.6.12/8.6.12) with ESMTP id IAA10945; Thu, 5 Oct 1995 08:45:09 +1000 From: Anthony P Scott Received: (aps501@localhost) by leonard.anu.edu.au (8.6.12/8.6.12) id IAA20543; Thu, 5 Oct 1995 08:45:07 +1000 Date: Thu, 5 Oct 1995 08:45:06 +1000 (EST) To: Dongchul Lim cc: Computational Chemistry Subject: Re: CCL:frequency scaling factor for DFT In-Reply-To: <9510041823.AA03968@rani.chem.yale.edu> Message-ID: On Wed, 4 Oct 1995, Dongchul Lim wrote: > I don't think scaling of vibrational frequencies is necessary > for DFT calculations due to empirical nature of DFT functionals. > But are there scaling factors for frequencies from different > DFT methods, especially BECKE3LYP? > -D.L. > lim@rani.chem.yale.edu > > Dear Dongchul, WE are currently finalizing the writeup of just such a study. If you would like to know the scaling factors for a variety of DFT methods drop me a line. In the meantime I can point you to a recent paper by Pulay (JPC, 1995, 99, 3093) Kind Regards, Anthony P. Scott From cis@cheminnovation.com Fri Oct 6 23:51:40 1995 Received: from connectnet1.connectnet.com for cis@cheminnovation.com by www.ccl.net (8.6.10/950822.1) id XAA01206; Fri, 6 Oct 1995 23:51:35 -0400 Received: from henryl.connectnet.com (henryl.connectnet.com [204.252.2.63]) by connectnet1.connectnet.com (8.6.12/CN-CONFIG-0.2) with SMTP id UAA21478 for ; Fri, 6 Oct 1995 20:51:26 -0700 Date: Fri, 6 Oct 1995 20:51:26 -0700 Message-Id: <199510070351.UAA21478@connectnet1.connectnet.com> X-Sender: henryl@connectnet.com X-Mailer: Windows Eudora Version 1.4.4 To: chemistry@www.ccl.net From: cis@connectnet.com (ChemInnovation Software) Subject: Chemistry 4-D Draw -- NEW SOFTWARE! Dear Colleagues: This is a note to inform you that Chemistry 4-D Draw Professional 2.1 is now available. Chemistry 4-D Draw is a new generation of drawing program which understands chemists' language -- IUPAC nomenclature. It allows you to create high-quality structures simply by entering molecular names. It includes a full set of intelligent tools for drawing, text and structure editing, and labeling. Features include: * Create/Edit structures in 2D, 3D or 4D (Name space) * Import/Export MDL MOL files * Export publication quality graphics using OLE-2 technologies (Drag&Drop) * Save fragments with your own "trivial names" Available on ALL major PC platforms: Windows 95, Windows 3.1, Windows NT, Macintosh, OS/2 For more information, please see http://www.cheminnovation.com or contact ChemInnovation Software at Tel (619)566-2846 Fax (619)566-4138 E-mail: cis@cheminnovation.com Thank you. From owner-chemistry@ccl.net Thu Oct 5 17:40:27 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id RAA06412; Thu, 5 Oct 1995 17:40:26 -0400 Received: from MOLENG.UCSC.EDU for wipke@SECS.UCSC.EDU by bedrock.ccl.net (8.6.10/950822.1) id RAA27640; Thu, 5 Oct 1995 17:40:24 -0400 Received: by SECS.UCSC.EDU (MX V3.1C) id 650; Thu, 05 Oct 1995 14:41:38 PDT Date: Thu, 05 Oct 1995 14:41:29 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Message-ID: <009976B9.1EF97792.650@SECS.UCSC.EDU> Subject: re: HOSE codes >From: "yu" >Date: Wed, 4 Oct 1995 13:09:50 -0700 >Subject: CCL:HOSE codes? > >Hi netters, > >A nomenclature, "Hose codes", confused me when I read a paper, CSEARCH: A >Computer Program for Identification of Organic Compounds and Fully Automated >Assignment of Carbon-13 Nuclear Magnetic Resonance Spectra (H. Kalchhauser et >al., J. Chem. Inf. Comput. Sci., 1985, 25, 103). Could someone give me a clue >about it? > >Thank yuo! > >Jianguo Yu HOSE codes are hierarchially Oriented Structure Environment representations similar in concept to the DARC codes, and a representation Djerassi used for C-13. It is centered on a root atom, then the first neighbors with atom type and bond type, ordered canonically, then the second layer of atoms away from the central atom with atom type and bond type, again ordered canonically. It is an ideal code for C13. If the environment matches, you can bet the chemical shift will match very closely. -Todd Wipke W. Todd Wipke, Professor wipke@secs.ucsc.edu Molecular Engineering Laboratory wipke@chemistry.ucsc.edu Department of Chemistry University of California tel 408 459-2397 Santa Cruz, CA 95064 FAX 408 459-2935 ============= where innovation is a tradition =================== Banana Slug Chosen "Best College Mascot" in 1992 by National Directory of College Athletics From jkl@ccl.net Sun Oct 8 22:38:31 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA00516; Sun, 8 Oct 1995 22:38:30 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id WAA17842; Sun, 8 Oct 1995 22:38:27 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id WAA14387; Sun, 8 Oct 1995 22:38:27 -0400 Date: Sun, 8 Oct 1995 22:38:27 -0400 Message-Id: <199510090238.WAA14387@krakow.ccl.net> To: chemistry@www.ccl.net Subject: Stupid adds Cc: jkl@ccl.net Dear Netters, Since I already have some comments on the magazine subscription add let me say that: 1) I have put abacus@abacus.net and beef@cow.net into the "reject" file so they will not post again... 2) This does not change much, since these are "bootleg", unverified addresses, and they can come up next day with different addresses. 3) The only defence against such things is reviewing messages before sending to the distribution (I want to do it, if I get the support for the list -- still pending...). The other possibility is to restrict the priviledge of posting to the subscribers -- this is not a good solution because: a) people often post from a different address than their subscription, b) many people are reading the list via local exploders/groups. 4) Currently the best way of defence against such things is your active and unified reaction by sending a protest message (not necessarily full of @&*%!! words, but firm) to AN ABUSER (i.e., address on from line and address in the foot of the letter). If they got a few thousands messages, they would not do it again. If it was an established practice of fighting this crap, nobody would dare... 5) Sorry about it, but I am as uneasy about it, as most of you, and as hopeless as you are... Jan Labanowski jkl@ccl.net