From ariane@WAPinorg.chemie.uni-halle.de Mon Jan 15 02:33:52 1996 Received: from WAPinorg.chemie.uni-halle.de for ariane@WAPinorg.chemie.uni-halle.de by www.ccl.net (8.6.10/950822.1) id CAA25447; Mon, 15 Jan 1996 02:23:27 -0500 Received: by WAPinorg.chemie.uni-halle.de (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id HAA07719; Mon, 15 Jan 1996 07:53:42 +0100 Date: Mon, 15 Jan 1996 07:53:42 +0100 From: ariane@WAPinorg.chemie.uni-halle.de (Ariane) Message-Id: <199601150653.HAA07719@WAPinorg.chemie.uni-halle.de> To: CHEMISTRY@www.ccl.net Subject: CCL: making new ADF 2.0.1 release Dear ADF-user, because we've some problems in making the new ADF 2.0.1 release under Unicos (CRAY), I would like to ask, if there is someone out there, who has correctly installed this new release on a CRAY machine. Many thanks, regards Ariane From theochem@ctc.com Mon Jan 15 10:03:59 1996 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/950822.1) id KAA28206; Mon, 15 Jan 1996 10:01:25 -0500 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA05441; Mon, 15 Jan 1996 10:01:59 -0500 Received: by sgi144.ctc.com (940816.SGI.8.6.9/921111.SGI.AUTO) for chemistry@www.ccl.net id JAA07948; Mon, 15 Jan 1996 09:51:29 -0500 From: theochem@ctc.com (Douglas Smith) Message-Id: <199601151451.JAA07948@sgi144.ctc.com> Subject: job change announcement To: chemistry@www.ccl.net (Computational Chemistry List) Date: Mon, 15 Jan 1996 09:51:23 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1139 Dear CCL: As of 2/1/96, I will no longer be an employee of Concurrent Technologies Corporation. I have resigned in order to devote full time to my own company, The DASGroup, Inc., and to more scientific endeavors. The DASGroup, Inc. has been in existence for over 3 1/2 years. The company specializes in contract R&D, focusing primarily but not exclusively on computational research directed towards new materials, organic chemicals, and medicinal/biotechnology uses. We are a small business entity (but not a one man operation), and are always interested in new contracting and partnering opportunities. If you would like to learn more about our capabilities and areas of expertise, please send email to me (until 1/31/96 only!) at: theochem@ctc.com or fax me at the number shown below. I will have a new email address shortly (InterNIC is processing our paperwork) which I will post as soon as it is available. Douglas A. Smith, Ph.D. | voice: (814) 262-9091 President and CEO | fax: (814) 255-6487 The DASGroup, Inc. | email: theochem@ctc.com 325 Beaver Court | UNTIL 1/31/96 ONLY!! Johnstown, PA 15905-1801 From owner-chemistry@ccl.net Mon Jan 15 12:19:00 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA29237; Mon, 15 Jan 1996 12:11:13 -0500 Received: from maila.surrey.ac.uk for TILBROOK@chem.surrey.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id MAA16778; Mon, 15 Jan 1996 12:10:04 -0500 (EST) Received: from chemcharon.chem.surrey.ac.uk by maila.surrey.ac.uk with SMTP (PP); Mon, 15 Jan 1996 17:09:20 +0000 Received: From CHEMISTRY-1/WORKQUEUE by chemcharon.chem.surrey.ac.uk via Charon-4.0-VROOM with IPX id 100.960115180913.352; 15 Jan 96 18:10:32 +500 Message-ID: To: CHEMISTRY@ccl.net From: Dave Organization: Chemistry Department, Uni of Surrey Date: Mon, 15 Jan 1996 18:09:09 GMT Subject: MOPAC6 FORCE DATA - PM3/AM1 Priority: normal X-mailer: WinPMail v1.0 (R1) Could anybody out there throw some light on the derivation of the various data output by the FORCE calculation under MOPAC? The two values which I am puzzling over are the "T.DIPOLE" and "TRAVEL" values . What are the units of the numbers output? How do they relate to the Intensity of the band? Is the "TRAVEL" the change in internal coordinates for the system? Is the dipole calculated over x,y and z? I have found an equation for the 'true' integrated absorbtion coefficient which if of the form A = Constant * (Freq**3) * (dipole(X)**2+dipole(Y)**2+dipole(z)**2) Is this the form which should be used to calculate the intensity of the band? Another book I have found expresses the integrated absorbtion coeffiecient in terms of the L-Matrix Values and the Change in dipole with change in 'internal coordinates'. I am finding interpreting this part of the force calculation quite difficult and would welcome any clarification which people can offer relating to which coordinate systems are being used and also how best to interpret the normal modes output. Many thanks David A. Tilbrook chp1dt@surrey.ac.uk ********************************************************** David Tilbrook * Tel: 44 1483 300 800 x 9591 Polymer Group, * x 2617 Chemistry Department, * University of Surrey, * Fax: 44 1483 259 514 Guildford, Surrey, GU2 5XH * U.K. * ********************************************************** From mbdtsnm@hpf.ch.man.ac.uk Mon Jan 15 13:04:00 1996 Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by www.ccl.net (8.6.10/950822.1) id MAA29510; Mon, 15 Jan 1996 12:58:32 -0500 Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 15 Jan 1996 17:55:48 +0000 From: Nathaniel (noj) Malcolm Message-Id: <14978.9601151754@hpf.ch.man.ac.uk> Subject: de-bugging g94 links To: chemistry@www.ccl.net Date: Mon, 15 Jan 96 17:54:21 GMT Mailer: Elm [revision: 70.85] does anyone know how (if it is even possible) to use a debugger,e.g. xdb, on a homemade gaussian94 link, without re-compiling the rest of gaussian? cheers Noj Noj.Malcolm@man.ac.uk From jcrump@alpha.albion.edu Mon Jan 15 15:34:02 1996 Received: from sunspot.albion.edu for jcrump@alpha.albion.edu by www.ccl.net (8.6.10/950822.1) id PAA00809; Mon, 15 Jan 1996 15:29:22 -0500 Received: from [147.124.36.7] ([147.124.36.7]) by sunspot.albion.edu (8.6.8.1/albion-1.2) with SMTP id PAA19932; Mon, 15 Jan 1996 15:30:19 -0500 Date: Mon, 15 Jan 1996 15:30:19 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: jcrump@alpha.albion.edu (Jack Crump, Chemistry, Albion College) Subject: who solved all of chemistry? I have a dim recollection of one of the founders of quantum theory claiming that they had solved all of chemistry and half of physics. My recollection was that it came from Schrodinger but a colleague suggested it was Dirac. Can anyone enlighten me as to who said it and where the quote can be found? Many thanks -- Jack John W. (Jack) Crump e-mail: jcrump@alpha.albion.edu Department of Chemistry phone: 517-629-0253 Albion College Albion, MI 49224 From ng@tesla.mbi.ucla.edu Mon Jan 15 19:34:04 1996 Received: from tesla.mbi.ucla.edu for ng@tesla.mbi.ucla.edu by www.ccl.net (8.6.10/950822.1) id TAA03098; Mon, 15 Jan 1996 19:21:27 -0500 Received: by tesla.mbi.ucla.edu (5.57/Ultrix3.0-C) id AA07702; Mon, 15 Jan 96 16:29:29 -0800 Date: Mon, 15 Jan 1996 16:29:26 -0800 (PST) From: Ho-Leung Ng To: jcrump@alpha.albion.edu Cc: chemistry@www.ccl.net Subject: Re: CCL:who solved all of chemistry? In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. - Dirac, Proc. Roy. Soc (London) 123:714 (1929) Ho Leung Ng University of California, Los Angeles Molecular Biology Institute and School of Medicine ng@tesla.mbi.ucla.edu