From mw@crystal.uwa.edu.au Fri Jan 21 02:51:50 1994 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.4/930601.1506) id CAA03778; Fri, 21 Jan 1994 02:41:25 -0500 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.4/8.6.4) with SMTP id PAA08277 for ; Fri, 21 Jan 1994 15:41:15 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA11908; Fri, 21 Jan 1994 16:18:06 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9401210732.AA19598@pack.crystal.uwa.edu.au> Subject: DFT and FREQ? To: chemistry@ccl.net Date: Fri, 21 Jan 94 15:32:46 WST Mailer: Elm [revision: 70.85] Hello, I just wanted to ask, if anyone could tell me how good is the DFT method in calculating vibrational frequencies. I am particularly interested in its performance for open-shell molecules. I have been recently told that open shell MP2 frequencies are not very good, and so I have decided to try DFT. Has anyone done any such calculations? Any comments will be appreciated. Thank you very much. Magda Wajrak (mw@crystal.uwa.edu.au) From CHUCK@psipsy.uct.ac.za Fri Jan 21 03:51:50 1994 Received: from ucthpx.uct.ac.za for CHUCK@psipsy.uct.ac.za by www.ccl.net (8.6.4/930601.1506) id DAA03986; Fri, 21 Jan 1994 03:40:42 -0500 Received: by ucthpx.uct.ac.za (/\==/\ Smail3.1.28.1 #28.8) id m0pNHPa-0001FQC; Fri, 21 Jan 94 10:40 SAST Received: From NFSTEST/WORKQ3 by charongw3.uct.ac.za via Charon-4.0A-VROOM with IPX id 100.940121104136.256; 21 Jan 94 10:42:40 -0200 Message-ID: To: chemistry@ccl.net From: "Marais, Charles F. " Date: Fri, 21 Jan 1994 10:36:21 SAST-2 Subject: N-H..N(S) H-BONDS AND SEMI EMPIRICAL MO Priority: normal X-mailer: WinPMail v1.0 (R1) Hi All I would appreciate some info and references on the suitability of AM1, PM3, Zindo and other semi-empirical methods for the calculation of H-bond energies and vibrational frequencies for N-H..N and N-H..S hydrogen bonds. We have a molecule which switches from one to the other, giving rise to two clearly separate N-H stretching frequencies. What we want is to calculate positions for the hydrogens which reproduce the difference between the stretching frequencies, and possibly the position of the bands as well. How feasible is this ? Thanks in advance Charles Dr Charles Marais Department of Chemistry University of Cape Town Private Bag Rondebosch chuck@uctvax.uct.ac.za South Africa 7700 chuck@psipsy.uct.ac.za ------------------------------------------------------------------ From DREGIA@kcgl1.eng.ohio-state.edu Fri Jan 21 10:51:55 1994 Received: from kcgl1 for DREGIA@kcgl1.eng.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id KAA06513; Fri, 21 Jan 1994 10:45:51 -0500 Received: from kcgl1.eng.ohio-state.edu by kcgl1.eng.ohio-state.edu (PMDF V4.2-12 #3557) id <01H7XWQ4R6J4DFAJEW@kcgl1.eng.ohio-state.edu>; Fri, 21 Jan 1994 10:45:46 EST Date: Fri, 21 Jan 1994 10:45:46 -0500 (EST) From: "Suliman A. Dregia" Subject: ORTEP for DOS? To: CHEMISTRY@ccl.net Message-id: <01H7XWQ4RPTUDFAJEW@kcgl1.eng.ohio-state.edu> X-VMS-To: IN%"CHEMISTRY@ccl.net" X-VMS-Cc: DREGIA MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear folks: Is there a version of ORTEP that runs on DOS? If yes, is there an FTP site where I can get it. Any help would be appreciated. S. Dregia Dept. of MSE OSU From 100012.1163@CompuServe.COM Thu Jan 20 19:46:28 1994 Received: from dub-img-1.compuserve.com for 100012.1163@CompuServe.COM by www.ccl.net (8.6.4/930601.1506) id TAA01161; Thu, 20 Jan 1994 19:46:25 -0500 Received: from localhost by dub-img-1.compuserve.com (8.6.4/5.930129sam) id TAA17802; Thu, 20 Jan 1994 19:45:56 -0500 Date: 20 Jan 94 14:35:05 EST From: "100012.1163@compuserve.com Rainer Stumpe" <100012.1163@CompuServe.COM> Message-ID: <940120193505_100012.1163_BHB78-1@CompuServe.COM> To: chemistry@ccl.net Subject: Re: On-line chem. and electronic publ. Dr. Rzepa wrote on Jan 15: > e) If we can all become publishers by mounting a www document > (or preprint), how do we handle refereeing, long term > archiving, quality control and proofing, and indeed time- > stamping and preventing fraud! Could publishers exist solely > for (and make money from) a role as "authentication agents"? It certainly is an error to believe, publishers would make a money by only playing the role of agents. Publishers - commercial and society ones - play an important role in the system of scientific communication. That system involves also distribution agencies and libraries, and it makes information available anywhere in the world; actually anywhere, and not only theoretically. While a review system for the deposit of contributions on an internet server can easily organized, many of the other duties a publisher performs - obviously invisible and unknown to the community - cannot with equal ease. My personal view is, that publishers should and will take advantage of the internet and at the same time continue with their service to the benefit of science. We at Springer-Verlag are indeed working on such projects. We operate a server with Tables of Contents and we will expand the number of journals covered by the "Springer Journals Preview System". We will soon start an electronic journal (Numerical Mathematics). Step by step, we will solve the problems associated with electronic publishing as related to traditional printing. Great care is taken during this process to meet the requirements and expectations of authors, librarians, and readers. Many other STM (Scientific, Technical and Medical) publishers are also exploring, on their own or in cooperations, the possibilities of electronic publishing and dissemination. > c) Whether www might be suitable for otherwise VERY expensive > color plates? Well, if you consider a 10 square centimeter (4 by 4 inches) color illustration, printed with a resolution of 14.000 dpi, 16 bit colors, you will either have to sacrifice resolution (300 dpi, 8 bit colors), or you will have to handle VERY large files. I feel, the technology to match color prints is only emerging; it might take another 5 years to become generally available. > a) whether a www server might also be used for this purpose? > For example, we already have some chemistry material on ours, > and the ease of implementation suggests that growth might be > explosive in this area! I have no problems with sending the ToCs of Theoretica Chimica Acta to the WATOC list also. Let me know if you want to receive it regularly. Our server is at: e-mail SVSERV@VAX.NTP.SPRINGER.DE ftp: TRICK.NTP.SPRINGER.DE (192.129.24.12) There is a lot of useful information available there. You might want to take a look. Sincerely yours Dr. Rainer Stumpe Sciences Editorial Springer-Verlag Tiergartenstr. 17 D-69121 Heidelberg Phone: +49-(0)6221-487 310 Fax: +49-(0)6221-487 366 Internet: Stumpe@spint.compuserve.com From pbays@saintmarys.edu Fri Jan 21 11:54:32 1994 Received: from jade.saintmarys.edu for pbays@saintmarys.edu by www.ccl.net (8.6.4/930601.1506) id LAA07348; Fri, 21 Jan 1994 11:43:55 -0500 Received: by jade.saintmarys.edu (1.37.109.8/16.2) id AA22232; Fri, 21 Jan 1994 11:47:36 -0500 Date: Fri, 21 Jan 1994 11:45:44 -0500 (EST) From: Phil Bays Subject: MM3 on a PC To: CHEMISTRY@ccl.net In-Reply-To: <01H7XWQ4RPTUDFAJEW@kcgl1.eng.ohio-state.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Has anyone ported MM3 to a 486. I know that the InStar group in Sweeden has ported to the Mac, but what about the PC. Phil Bays Saint Mary's College Notre Dame IN 46556 pbays@saintmarys.edu From mizan@rz.engin.umich.edu Fri Jan 21 12:51:59 1994 Received: from rz.engin.umich.edu for mizan@rz.engin.umich.edu by www.ccl.net (8.6.4/930601.1506) id MAA07723; Fri, 21 Jan 1994 12:06:17 -0500 Received: by rz.engin.umich.edu (5.67/1.35) id AA47258; Fri, 21 Jan 94 17:06:15 GMT Date: Fri, 21 Jan 94 17:06:15 GMT From: "Tahmid I. Mizan" Message-Id: <9401211706.AA47258@rz.engin.umich.edu> To: CHEMISTRY@ccl.net Subject: Tape drives for data storage Hi Netters, I am thinking of buying a tape drive to backup my md simulation data from an IBM RS6000 machine. I would appreciate input and insight from any of you on the following: What make of tape drive is most reliable ? Are 4mm or 8mm tape drives better ? Which vendors are reputable in the market ? How can you get most out of the vendor in terms of after sales service ? Have you had any good/bad experiences with a particular kind of tape/drive? Any problems using unix archiving commands with the drives ? Any problems configuring the machine to recognize the device ? Loss of data during transfer or in storage ? Is it possible to read directly from the tape into an analysis program ? Thanks in advance to any repliers. I will summarize any replies for the net. Bye. Tahmid Mizan University of Michigan email: mizan@engin.umich.edu From dickson@zinc.chem.ucalgary.ca Fri Jan 21 13:51:57 1994 Received: from zinc.chem.ucalgary.ca for dickson@zinc.chem.ucalgary.ca by www.ccl.net (8.6.4/930601.1506) id MAA08128; Fri, 21 Jan 1994 12:52:37 -0500 From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA18253; Fri, 21 Jan 1994 10:38:56 -0700 Date: Fri, 21 Jan 1994 10:38:56 -0700 Message-Id: <9401211738.AA18253@zinc.chem.ucalgary.ca> To: chemistry@ccl.net, mw@crystal.uwa.edu.au Subject: Re: DFT and FREQ? There are a lot of results available on vibrational frequencies with DFT; the precis is that they're pretty good; better than Hartree-Fock. As for open-shell systems, there is (naturally) less work available, but I know of one paper by Laming, Handy and Amos that addresses this very issue: Molecular Physics 80(5), 1121 (1993). They deal only with diatomic molecules, but their results suggest to me that DFT is superior to MP2 for vibrational frequencies of open-shell molecules. Ross Dickson, Univ. of Calgary, Alberta, Canada dickson@zinc.chem.ucalgary.ca From mercie@med.cornell.edu Fri Jan 21 14:51:58 1994 Received: from cumc.cornell.edu for mercie@med.cornell.edu by www.ccl.net (8.6.4/930601.1506) id OAA08957; Fri, 21 Jan 1994 14:11:30 -0500 Received: from localhost (mercie@localhost) by cumc.cornell.edu (8.6.4/ECH1.13) id OAA00757; Fri, 21 Jan 1994 14:08:44 -0500 Date: Fri, 21 Jan 1994 14:08:43 -0500 (EST) From: Gustavo Mercier Subject: Re: DFT and FREQ? To: Magda Wajrak cc: chemistry@ccl.net In-Reply-To: <9401210732.AA19598@pack.crystal.uwa.edu.au> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 21 Jan 1994, Magda Wajrak wrote: > Hello, > > I just wanted to ask, if anyone could tell me how good is the DFT method in > calculating vibrational frequencies. I am particularly interested in its > performance for open-shell molecules. > They appear to be pretty good. This is no surprise since DFT seems to do a pretty good job with energetics and geometries, although you will need to include gradient corrections to the exchange-correlation functional for accurate work. Some references: Density Functional Methods in Chemistry eds. J.K. Labanowski and J.W.Andzelm pub. Springer-Verlag 1991 ISBN: 0-387-97512-8 Check out the article in page 77 by D. R. Salahub et. al., "Gaussian - based Density Functional Methodology, Software, and Applications" Also, the following article addresses relativistic effects within the Hartree - Fock - Slater formalism as implemented by Baerends (essentially Xa method with LCAO-MO), but includes frequencies computed for heavy TM: Relativistic effects on bonding T. Ziegler et. al. J. Chem. Phys. 74(2), 15 Jan. 1981 p. 1271 good luck gus mercier mercie@cumc.cornell.edu