From chemistry-request@server.ccl.net Sun May 14 03:05:04 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05236 for ; Sun, 14 May 2000 03:05:04 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id DAA03580; Sun, 14 May 2000 03:04:55 -0400 (EDT) Date: Sun, 14 May 2000 03:04:55 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: New list has arrived: Microelectronics@AtomicScaleDesign.Net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 1 WRITE(*,*) "Hello World!!!" 2 END The new electronic dicussion forum has been born: MicroElectronics@AtomicScaleDesign.Net (or mel@asdn.net for short). It is different from the CCL, since it quite focused. Also, posting privileges are restricted to gurus (but all can listen). I want to thank for the generosity of Motorola. They provided CCL with initial funds to operate this list. I also want to thank the real force behind the list: Jim Greer and Anatoly Korkin for their ideas, outline, and help in setting this site up. Their support, hard work, and patience with the delays on my side made this project possible. Please visit the Web site ( http://WWW.AtomicScaleDesign.Net, or http://asdn.net ) and sign up, if you are interested in this topic. At this time the web looks like a US Highway during summer, but we will get there... >From the announcement: We would like to draw your attention to a new mailing list sponsored by Motorola and maintained by the Ohio Supercomputer Center on the subject of Atomic Scale Design for Microelectronics. The goal of the forum is to foster information interchange to advance the incorporation of quantum chemistry and computational materials science techniques into microelectronics process and device simulation. We are requesting professionals in the areas of process and device simulation, quantum chemistry, computational materials science and affiliated areas to participate in the forum's discussion. Details of the mailing list and information on how to register may be found at http://www.AtomicScaleDesign.Net/ Please note: you will only be included onto the list if you register and you may cancel your registration at anytime. If you want out, just send us a note by clicking here asd@atomicscaledesign.net. This mailing list aims to keep professionals informed about the latest news in atomic level microelectronic design and simulation. The volume and the standards of the mailings will be reviewed by us, the undersigned, to ensure a high level discussion with the minimum of nuisance e-mails. Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Sun May 14 11:36:28 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08146 for ; Sun, 14 May 2000 11:36:09 -0400 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA09346 for ; Sun, 14 May 2000 11:35:54 -0400 (EDT) Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.9.3/8.9.3) with ESMTP id LAA18082; Sun, 14 May 2000 11:34:57 -0400 (EDT) Received: from localhost (chem@localhost) by feldmann.nist.gov (8.8.8+Sun/8.8.8) with SMTP id LAA22070; Sun, 14 May 2000 11:16:14 -0400 (EDT) Date: Sun, 14 May 2000 11:16:13 -0400 (EDT) From: Steve Heller To: lists , amber@cgl.ucsf.edu, APPLSPEC@listserv.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, ISOGEOCHEM@LIST.UVM.EDU, listproc@msi.com, listserver@ic.ac.uk, mailbase@mailbase.ac.uk, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, molecular-dynamics-news@mailbase.ac.uk, NATODATA@CC1.KULEUVEN.AC.BE, pdb-l@rcsb.org, PHILCHEM@VM.SC.EDU, PLASMACHEM-L@LISTSERV.SYR.EDU, POLYMER@TECHUNIX.TECHNION.AC.IL, SAFETY@LIST.UVM.EDU, spectroscopy-group@mailbase.ac.uk, ToxList@esc.syrres.com, ucair-lib@twu.edu Subject: ChemInt2000 - Poster Submission Deadline Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This is just a short note to remind eveyone that the web Abstract Submission deadline for papers to be considered for ChemInt2000 oral presentations is in 15 days - June 2, 2000. The web submission form is operational for the Chemistry and the Internet (ChemInt2000) meeting being held in at Georgetown University in Washington DC on September 23-26, 2000. The draft program of invited speakers, workshops, markup langauge tutorial, and panel sessions is available on the meeting web site: http://www.chemint.org You are urged to look at the program and to consider submitting a poster paper to the meeting. Some 8-10 of poster papers will be selected for oral presentation at the meeting. The main lecturers for the meeting will be: Rene DePlanque, FIZ - Berlin Jim Myers, Pacific Northwest Labs Glen Hopkinson, Synopsys Scientific Systems Wolf-Dietrich Ihlenfeldt, University of Erlangen-Nurenberg Jim Ostell, NIH/NLM/NCBI Engelbert Zass, ETH Henry Rzepa, Imperial College, London Peter Murray-Rust, Nottingham University Technical Sponsors are: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Georgetown University - Department of Chemistry Special Libraries Association (SLA) Chemistry Division Royal Society of Chemistry (RSC) Steve Heller Steve Heller, Guest Researcher NIST/SRD, Mail Stop: 820/113 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA E-mail: chem@feldmann.nist.gov From chemistry-request@server.ccl.net Sun May 14 23:06:59 2000 Received: from mail.anrb.ru ([62.76.11.150]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA10895 for ; Sun, 14 May 2000 23:06:11 -0400 Received: from mail.anrb.ru ([62.76.11.197]) by mail.anrb.ru (8.9.3/8.9.3) with SMTP id JAA10191 for ; Mon, 15 May 2000 09:22:43 +0600 Date: Mon, 15 May 2000 09:06:17 +0500 From: "Ilfir R. Ramazanov" X-Mailer: The Bat! (v1.036) S/N 0 Reply-To: "Ilfir R. Ramazanov" Organization: Institute of Petrochemistry and Catalysis,Ufa,Russia Priority: Normal Message-ID: <9379.000515@anrb.ru> To: chemistry@ccl.net Subject: Charges and NDDO Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear list members, recently I have studied a charge distribution in disubsituted acetylenes and found that MNDO methods (MNDO, AM1, PM3) incorrectly describe a alkylphenylacetylenes and allylphenylacetylenes. I wanted to determine a most negatively charged atom of triple bond. Consider phenylmethylacetylene: Ph-C(1)C(2)-Me q(C(1))/q(C(2)) MNDO -0.09/-0.15 AM1 -0.13/-0.14 PM3 -0.14/-0.16 INDO -0.044/-0.047 MINDO/3 -0.07/-0.08 CNDO/2 -0.05/-0.04 RHF/6-31G//3-21G (NBO) -0.05/+0.01 Only ab initio method and CNDO/2 gave a qualitatively correct result. It is know that CNDO/2 was parameterized with ab initio methods. Further consider another system - dimethyldiacetylene: Me-C(1)C(2)-C(2)C(1)-Me q(C(1))/q(C(2)) MNDO -0.14/-0.03 AM1 -0.13/-0.06 PM3 -0.15/-0.04 INDO -0.04/-0.01 MINDO/3 -0.09/+0.01 CNDO/2 -0.025/-0.025 RHF/6-31G*//3-21G (NBO) +0.05/-0.10 Compare ab initio result and semi-empirical ones. Not a magnitude but a polarity sign. It impresses. Are NDDO (and semi-empirical) results correct if I consider a complex of such acetylenes with Lewis acids? I think that are not (although probably SAM1 more correctly describes this situation, but I have not this method and therefore I can not check it). Are there any papers which discuss this problem? Thanks in advance. Best regards, Ilfir R. Ramazanov, Ph.D., Laboratory of Catalytic Synthesis Institute of Petrochemistry and Catalysis, pr. Oktyabrya, 141, Ufa, 450075, Russia. mailto:elf@anrb.ru Visit my homepage and find some QC software http://members.tripod.com/~ChemELF Visit our lab web page http://organomet.cjb.net