From iok@tpci.eie.ariadne-t.gr Thu Aug 29 08:20:39 1996 Received: from tpci.eie.ariadne-t.gr for iok@tpci.eie.ariadne-t.gr by www.ccl.net (8.7.5/950822.1) id HAA07260; Thu, 29 Aug 1996 07:58:00 -0400 (EDT) Message-Id: <199608291158.HAA07260@www.ccl.net> Received: by tpci.eie.ariadne-t.gr (16.8/16.2) id AA01970; Thu, 29 Aug 96 15:12:47 +0300 From: plucky Subject: Works! RasMol for NS 2.1 Available To: chemistry@www.ccl.net Date: Thu, 29 Aug 96 15:12:47 EET Mailer: Elm [revision: 70.30] Dear Comp. Chemists, Anyone who has NeXTStep 2.1 and would like to run RasMol, I got the source code. Patched it, Looked at it, Tested it and works! If you wait a little more goodies will be added. Email(bug) me and I will send them. I am sorry I do not have a http server running yet! Ioannis From Jeffrey.Gosper@brunel.ac.uk Thu Aug 29 08:49:41 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id HAA07201; Thu, 29 Aug 1996 07:26:58 -0400 (EDT) Received: from dialup-128-02.brunel.ac.uk by etamin.brunel.ac.uk with SMTP (PP); Thu, 29 Aug 1996 12:26:43 +0100 Date: Thu, 29 Aug 1996 12:24:40 PDT From: Jeffrey Gosper Subject: GRAPH output from MOPAC 6/93 To: chemistry@www.ccl.net cc: Jeffrey.Gosper@brunel.ac.uk Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear all, I have tried to add the keyword 'FORMAT' (or 'FORMATTED') to a MOPAC 6/93 GRAPH calculation in order to write the graphical output file in ASCII rather that binary (default) as instructed on page 32 of the MOPAC93 (Revision 2) manual. That is I am using the keyword line: graph format However I find that the keyword 'FORMAT' is not recognised in either version of MOPAC. I'm I doing something wrong and has anyone used this keyword successfully? Thanks for your time to read this query and I look forward to your responses. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper, Dept. of Chemistry, BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187, facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From echamo@catios.udea.edu.co Thu Aug 29 10:20:40 1996 Received: from catios.udea.edu.co for echamo@catios.udea.edu.co by www.ccl.net (8.7.5/950822.1) id KAA07851; Thu, 29 Aug 1996 10:08:59 -0400 (EDT) Received: (from echamo@localhost) by catios.udea.edu.co (8.6.12/8.6.9) id IAA14235; Thu, 29 Aug 1996 08:34:35 -0500 Date: Thu, 29 Aug 1996 08:34:31 -0500 (GMT-0500) From: Eduardo Enrique Chamorro To: chemistry@www.ccl.net Subject: ORTEP program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I am very interested in the ORTEP program (EXEcutable and manual) for DOS or Windows (3.1, 95). Could please any body send me more information about ftp sites or sources for this program? Thanks in advance, Eduardo E. Chamorro J. echamo@catios.udea.edu.co Universidad de Antioquia Facultad de Ciencias Exactas y Naturales Departamento de Quimica From hutschka@quantix.u-strasbg.fr Thu Aug 29 12:20:42 1996 Received: from quantix.u-strasbg.fr for hutschka@quantix.u-strasbg.fr by www.ccl.net (8.7.5/950822.1) id LAA08396; Thu, 29 Aug 1996 11:50:05 -0400 (EDT) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA31181; Thu, 29 Aug 1996 17:50:50 +0200 Date: Thu, 29 Aug 1996 17:50:50 +0200 Message-Id: <9608291550.AA31181@quantix.u-strasbg.fr> To: chemistry@www.ccl.net Subject: .CHK file and g92, g94 Cc: hutschka@quantix.u-strasbg.fr hello, Some weeks ago someone send a request about a problem in restarting an optimization with g92(or g94). He (or She) wasn't abble to read the .CHK file. I have had the same problem and then I want to give the solution. It was an optimization and the program stopped before the first HF calculation was converged. In this case, the geometry of the molecule isn't saved in the .CHK file. So to restart the calculation it is necessary to make an input file containing the Z-Matrix of the first calculation and SCF=RESTART which use the .CHK file information on the SCF. The solution has been found by J.M Teuler (IDRIS, France) upon my request. Thanks to him. Perhaps the assistance of Gaussian could confirm this ?? So I hope this will be helpful to some of you. Best wishes. ============================================================================= ¤ François HUTSCHKA Ph.D. Student in Quantum Chemistry ¤ ¤ ¤ ¤ Laboratoire de Chimie Quantique ¤ ¤ UPR 139 du CNRS ¤ ¤ 4, rue Blaise Pascal Phone: (33).88.41.60.32 ¤ ¤ 67000 STRASBOURG Fax: (33).88.61.20.85 ¤ ¤ FRANCE E-Mail: hutschka@quantix.u-strasbg.fr ¤ ============================================================================= From omer@eeyore.cm.utexas.edu Thu Aug 29 19:20:44 1996 Received: from eeyore.cm.utexas.edu for omer@eeyore.cm.utexas.edu by www.ccl.net (8.7.5/950822.1) id SAA09965; Thu, 29 Aug 1996 18:37:54 -0400 (EDT) Received: by eeyore.cm.utexas.edu (AIX 3.2/UCB 5.64/4.03) id AA14363; Thu, 29 Aug 1996 17:37:12 -0500 Date: Thu, 29 Aug 1996 17:37:11 -0500 (CDT) From: Omer Katzenelson To: CHEMISTRY@www.ccl.net Subject: How can one get the chiral form of [5]Helicene, when using Spartan? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, [5] Helicene has a helical structure made up of 5 ortho-condensed aromatic rings, and was found to be chiral. Depending on the temperature racemization occurs. I was calculating the structure of [5] Helicene in Spartan using various models: AM1, Sybyl, etc. All of these structure had a C2v point group symmetry, which means that the structure is a-chiral. Question: How can one get the chiral form of the [5] Helicene, When using Spartan? Thank you Omer. my Email is: omer@eeyore.cm.utexas.edu From Jeffrey.Gosper@brunel.ac.uk Thu Aug 29 21:20:48 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id UAA10257; Thu, 29 Aug 1996 20:32:53 -0400 (EDT) Received: from dialup-128-01.brunel.ac.uk by etamin.brunel.ac.uk with SMTP (PP); Fri, 30 Aug 1996 01:32:40 +0100 Date: Fri, 30 Aug 1996 01:30:39 PDT From: Jeffrey Gosper Subject: Re: CCL:How can one get the chiral form of [5]Helicene, when using Spartan? To: Omer Katzenelson cc: CHEMISTRY@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII > I was calculating the structure of [5] Helicene in Spartan using various > models: AM1, Sybyl, etc. All of these structure had a C2v point group > symmetry, which means that the structure is a-chiral. > Question: How can one get the chiral form of the [5] Helicene, When using > Spartan? Have a look at http://www.caos.kun.nl/~borkent/paper27.html and http://www.brunel.ac.uk/depts/chem/ch241s/re_view/addconf.htm for XYZ coordinates of the flip process for octahelicene. This should give you a starting point. PS: Movies and 3D-animation on this topic (as well as a load of functhur information) can be found at these locations. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper, Dept. of Chemistry, BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187, facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From orcaro@lux.levels.unisa.edu.au Thu Aug 29 22:20:46 1996 Received: from LV.Levels.UniSA.Edu.Au for orcaro@lux.levels.unisa.edu.au by www.ccl.net (8.7.5/950822.1) id VAA10751; Thu, 29 Aug 1996 21:43:38 -0400 (EDT) Received: from lux.levels.unisa.edu.au (orcaro@lux.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-4 #16957) id <01I8VV5890ZS9VUJVX@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Fri, 30 Aug 1996 11:12:50 +0930 Received: by lux.levels.unisa.edu.au (SMI-8.6/SMI-SVR4) id LAA21086; Fri, 30 Aug 1996 11:12:43 +0930 Date: Fri, 30 Aug 1996 11:12:41 +0930 (GMT+9:30) From: orcaro@lux.levels.unisa.edu.au (orcaro) Subject: Parameters for Cu To: chemistry@www.ccl.net (Comp Chem List) Message-id: <199608300142.LAA21086@lux.levels.unisa.edu.au> X-Mailer: ELM [version 2.4 PL25] Content-type: text Content-transfer-encoding: 7BIT Hi all. Does anyone know whether copper has been parameterised for MOPAC93 (AM1 or PM3)? Thanks. * Anthony O'Dea * * orcaro@lux.levels.unisa.edu.au * * South Australian Surface Technology Centre * * Ian Wark Research Institute * * University of South Australia *