From Patrick.Bultinck@rug.ac.be Fri Jun 17 03:20:45 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id CAA06198; Fri, 17 Jun 1994 02:54:47 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA24444 (5.67b/IDA-1.5 for ); Fri, 17 Jun 1994 08:54:15 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA01665; Fri, 17 Jun 94 08:51:12 +0200 Date: Fri, 17 Jun 1994 08:51:11 +0200 (MET DST) From: Patrick Bultinck Subject: Re:Symmetry Point Groups To: chemistry@ccl.net In-Reply-To: <199406161532.LAA26512@www.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 437 On Thu, 16 Jun 1994, Moshe Olshansky wrote: > Dear netters! > I am a novice to CC (derived from CCL). Could anybody recommend > a good reference on Symmetry Point Groups (and the way they are used > in SCF)? > > Thank you in advance > Moshe Olshansky As a good reference to group theory in chemistry, might I suggest : Cotton's Chemical applications of Group theory, 1992, J Wiley (or interscience) Patrick, University of Ghent From toukie@zui.unizh.ch Fri Jun 17 03:28:13 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id CAA06203; Fri, 17 Jun 1994 02:55:04 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26611; Fri, 17 Jun 94 08:55:02 +0200 X-Nupop-Charset: British Date: Fri, 17 Jun 1994 07:52:07 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <28342.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Desperately seeking SYBYL contour file (.cnt) reader Dear Netters; I need to have a SYBYL contour file (.cnt) reader that would allow me to view SYBYL contour files on my 486/33 PC with MS-DOS 5.0, Windows 3.1, and 8 MB RAM. I would PREFER a reader that would not only allow be to view the files but also to manipulate (e.g., rotate, translate) the images using a mouse. If anyone knows of such a programme obtainable from an FTPable site, kindly notify me either directly or via the CCL group. Thanks in advance for your help. Sincerely, S. Shapiro Internet: toukie@zui.unizh.ch From A8441DAH@AWIUNI11.EDVZ.UNIVIE.AC.AT Fri Jun 17 03:33:37 1994 Received: from phem3 for A8441DAH@AWIUNI11.EDVZ.UNIVIE.AC.AT by www.ccl.net (8.6.9/930601.1506) id DAA06256; Fri, 17 Jun 1994 03:07:10 -0400 Received: from AWIUNI11.EDVZ.UNIVIE.AC.AT (MAILER@AWIUNI11) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HDMTKZRFB48Y6N47@phem3.acs.ohio-state.edu>; Fri, 17 Jun 1994 03:07:06 EDT Received: from AWIUNI11.EDVZ.UNIVIE.AC.AT (NJE origin A8441DAH@AWIUNI11) by AWIUNI11.EDVZ.UNIVIE.AC.AT (LMail V1.2a/1.8a) with BSMTP id 8861; Fri, 17 Jun 1994 09:06:38 +0100 Date: Fri, 17 Jun 94 09:06:03 MEZ From: Werner Jakubetz Subject: Postdoctoral position available To: chemistry@ccl.net Message-id: <01HDMTKZROYA8Y6N47@phem3.acs.ohio-state.edu> MIME-version: 1.0 Content-type: TEXT/PLAIN Content-transfer-encoding: QUOTED-PRINTABLE Postdoctoral position available at the University of Vienna =20 A postdoctoral position is vacant at the Institute of Theoretical Chemistry and Radiation Chemistry at the University of Vienna, Austri= a, in a theoretical/computational project "Dynamics of inelastic and reactive collisions" sponsored by the Austrian Research Council. Research topics in this project include the computer simulation of molecular collision processes (with W. Jakubetz) and the calculation and fitting of highly accurate potential surfaces governing such collisions (with H. Lischka and A. Karpfen). The appointment is for 18 months, and is available immediately. Persons interested in the position or in the details, conditions and particulars should contact me in any of the ways shown: =20 Prof. Werner Jakubetz Institut fuer Theoretische Chemie und Strahlenchemie Universitaet Wien Waehringerstrasse 17 A-1090 Wien Austria =20 e-mail: jakubetz=DDitc.univie.ac.at or a8441dah=DDawiuni11.bitnet =20 FAX: +43 1 402 85 25 =20 Phone: +43 1 404 80 674 From doepken@chem.iupui.edu Fri Jun 17 11:21:05 1994 Received: from indyvax.iupui.edu for doepken@chem.iupui.edu by www.ccl.net (8.6.9/930601.1506) id KAA10699; Fri, 17 Jun 1994 10:27:30 -0400 Received: from dynamic (134.68.137.88) by INDYVAX.IUPUI.EDU (PMDF V4.2-12 #5862) id <01HDLX7ZYDPS001HHU@INDYVAX.IUPUI.EDU>; Thu, 16 Jun 1994 11:40:22 -0500 Date: Wed, 15 Jun 1994 11:48:00 -0400 From: doepken@chem.iupui.edu (Liza Doepken) Subject: Visual C++ To: chemistry@ccl.net Message-id: <01HDLX7ZZZKY001HHU@INDYVAX.IUPUI.EDU> MIME-version: 1.0 X-Mailer: Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT X-Sender: doepken@chem.iupui.edu Hi. New to this. I have recently begun to use Visual C++ and I need a little help. How do you go about manually linking a library file, for example graph.h? I haven't a clue as to how to do this and the literature is very unclear. Any suggestions would be most appreciated. Liza ______________________________ Liza Doepken doepken@chem.iupui.edu From wriggers@lisboa.ks.uiuc.edu Fri Jun 17 12:20:52 1994 Received: from lisboa.ks.uiuc.edu for wriggers@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id MAA12264; Fri, 17 Jun 1994 12:14:28 -0400 Received: by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA07528; Fri, 17 Jun 94 11:14:31 -0500 Date: Fri, 17 Jun 94 11:14:31 -0500 From: Willy Wriggers Message-Id: <9406171614.AA07528@lisboa.ks.uiuc.edu> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: Comp-Chem-List Subject: Na/Cl parameters compatible with CHARMm/Xplor param19 Reply-To: Willy Wriggers Hi all, I am looking for Na+ and Cl- ion parameters (i.e. van der Waals parameters) which should be compatible with the old CHARMm/Xplor param19 forcefield. If somebody can help me, please reply to wriggers@uiuc.edu and also please tell me the source of the information. Best wishes, Willy Wriggers ___________________________________________ Beckman Institute and Department of Physics University of Illinois at Urbana-Champaign 405 North Mathews Avenue Urbana, IL, 61801, USA Telephone (217) 244-2905 Telefax (217) 244-6078 e-mail wriggers@uiuc.edu From grechtst@pepvax.pepperdine.edu Fri Jun 17 14:21:04 1994 Received: from pepvax.pepperdine.edu for grechtst@pepvax.pepperdine.edu by www.ccl.net (8.6.9/930601.1506) id OAA13823; Fri, 17 Jun 1994 14:07:05 -0400 Received: by pepvax.pepperdine.edu (5.65c/IDA-1.4.4/Pep-5.1) id AA15838 for chemistry@ccl.net; Fri, 17 Jun 1994 11:09:24 -0700 From: Gregory Rechtsteiner Message-Id: <199406171809.AA15838@pepvax.pepperdine.edu> Subject: Summary of law replies. To: chemistry@ccl.net Date: Fri, 17 Jun 94 11:09:24 PDT X-Mailer: ELM [version 2.3 PL11] Hello: There has been such a large number of people who would like to see the replies I have received concerning my questions about chemistry and law, that I am going to post a summary (of most of the articles) to this group. If anyone is offended by this, I am sorry. The file will follow shortly, it will just be a long text with the headers, etc. deleated to save space. Thank you. Gregory -- -------------------------------------------------------------------------------- Gregory A. Rechtsteiner Pepperdine University Research Assistant 24255 PCH # 572 Fax: 310.456.4314 (work) Malibu, CA. 90263 grechtst@pepvax.pepperdine.edu / grechtst@netcom.com -------------------------------------------------------------------------------- From taurus@alliant.snu.ac.kr Fri Jun 17 21:21:05 1994 Received: from ercc.snu.ac.kr for taurus@alliant.snu.ac.kr by www.ccl.net (8.6.9/930601.1506) id VAA18278; Fri, 17 Jun 1994 21:14:25 -0400 From: Received: from alliant.snu.ac.kr by ercc.snu.ac.kr (4.1/SMI-4.1) id AA15130; Sat, 18 Jun 94 10:15:58 KST Received: by alliant.snu.ac.kr (5.0/SMI-4.1) id AA03332; Sat, 18 Jun 94 10:14:35 EDT Date: Sat, 18 Jun 94 10:14:35 EDT Message-Id: <9406181414.AA03332@alliant.snu.ac.kr> To: CHEMISTRY@ccl.net Subject: Mopac6 on PC Dear netters. I installed the MOPAC6 program (from CCL) in my 486-PC. It was compiled and linked successfully by f2c and gcc with some minor modifications on file I/O and DATE/TIME functions. (MOPAC.FOR SECOND.FOR) But it stops with the message : "THE HAMILTONIAN REQUESTED IS NOT AVAILABLE IN THIS PROGRAM". The input is : > CHARGE=2 OPEN(4,3) SINGLET ROOT=6 force > methane ROF dication, 6-th singlet state (.... > Check that vibrational ..... > H > C 1.2298156 > H 1.2298516 0 109.471221 > H 1.2298516 0 109.471221 0 -120.0 0 2 1 3 > H 1.2298516 0 109.471221 0 120.0 0 2 1 3 Any help will be greatly appreciated! Thank you Chong Hak Chae (taurus@alliant.snu.ac.kr)