From chemistry-request@ccl.net Tue May 12 02:31:05 1992 Date: Tue, 12 May 92 14:03:58 EST From: Dave Winkler (Dr.) Subject: Contact with Vivien Cody To: chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.EDU Status: RO Dear Netters, Does anyone have a fax or email address for Dr. Vivien Cody, Medical Foundation of Buffalo? Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. From chemistry-request@ccl.net Tue May 12 12:24:06 1992 Date: Tue, 12 May 1992 10:03 CST From: Andy Holder Subject: Silicon Graphics To: CHEMISTRY@ccl.net Status: RO Silicon Graphics, where are you? Could someone give me a phone number or email address of SGI? Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Tue May 12 13:09:08 1992 Date: Tue, 12 May 1992 11:09:20 -0400 (EDT) From: HERMAN@ULNA.BWH.HARVARD.EDU Subject: MOPAC on PC To: chemistry@ccl.net Status: RO OOOPS. If QCPE says no (it was probably Richard Counts or Margaret ??? who answered. They run the place), then it's no. I was probably thinking of various implementations of MNDO for these platforms. You may have to go directly to Dewar or Stewart, if such things exist. You may also be out of luck, since new-platform implementations of software distributed by QCPE usually show up first at QCPE. It may be that no one has decided to bring up a rather large system like AMPAC or MOPAC on a PC or Mac due to operating system limitations. On the other hand, a clean implementation might work on AUX or a PC UNIX (maybe Solaris?). Call Richard Counts at QCPE. He may know where you can find what you are looking for. Lee H. From chemistry-request@ccl.net Tue May 12 15:27:05 1992 Date: Tue, 12 May 92 11:52:49 EDT From: tripos!metis!matt@uunet.UU.NET (Matt Clark) Subject: Michael Connolly To: uunet!ccl.net!chemistry@uunet.UU.NET Status: RO Can anyone help me contact Michael Connolly, the author of the MS molecular surface program? Thanks, matt@tripos.com From chemistry-request@ccl.net Tue May 12 15:48:40 1992 Date: Tue, 12 May 1992 12:30 CDT From: MARTIN%CMDA Subject: Semi-empirical calculations on a PC To: chemistry@ccl.net Status: RO Autodesk has Hyperchem which is N. Ostlands rewrite/optimization of EHT, CNDO, INDO, MINDO/3, MNDO, and AM1 for a PC. It also has MM2, AMBER, CHARMM, and OPLS. All this tied to nice graphics & windows environment. The price isn't too bad $3500 to industry. Contact is 1-800-424-9737 Autodesk 2320 Marinship Way Sausalito CA. For it you need an IBM 386 or 486 class 4MB RAM, 20 MB available disk space 80387 or 80487 math coprocessor VGA or better color monitor with VGA or better graphics adapter Microsoft Windows version 3.o Microsoft mouse. I looked at the demo. For what it is, it is nice. From chemistry-request@ccl.net Tue May 12 23:38:47 1992 Date: Wed, 13 May 92 09:03:46 SST From: Ms Chin W S Subject: MNDO-HE-CI calculations To: Computational Chemistry List Status: RO Hi, friends, I have a question concerning semi-empirical CI calculation : I have carried out UHF-MNDO calculations for a biradical-like reaction, in order to have proper comparison with the closed-shell products and reactants, I performed HE-CI single point calculations on the biradicals and transition states located using the UHF geometries. Now, (i) should I also use the HE-CI calculated heats of formation of the ground state of reactants and products for comparison ? ( though that the parameterizations of MNDO has included correlation effects ) (ii) Is it possible for a difference amounts to 40 kJ/mole between a RHF and a HE-CI calculations of a closed-shell molecule ? In J.Am.Chem.Soc 105,(1983),3162 Dewar et al said that the MNDO, MNDO/CI and UMNDO energies do not differ by more than 2-3 kcal/mole for normal closed-shell molecules. Please give me some advice or references which I can find an answer to this problem. My e-mail is RP83115@NUSVM. Thank you very much. Wee Shong (Ms)