From mmcallis@alchemy.chem.utoronto.ca Wed Aug 10 00:31:08 1994 Received: from alchemy.chem.utoronto.ca for mmcallis@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id AAA11654; Wed, 10 Aug 1994 00:26:08 -0400 Received: (from mmcallis@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id AAA18655 for chemistry@ccl.net; Wed, 10 Aug 1994 00:32:31 -0400 Date: Wed, 10 Aug 1994 00:32:31 -0400 From: Mike McAllister Message-Id: <199408100432.AAA18655@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: G92: Electronic Spatial Extent Does anyone know anything about the quantity 'Electronic Spatial Extent (au)' which is printed just before the Multipole moments in a G92 output?? What is this a measure of? How reliable is it? How is it calculated? Has anyone ever found a useful appllication for it?? Thanks for any insight, Mike McAllister. (mmcallis@alchemy.chem.utoronto.ca) From adit@Kodak.COM Wed Aug 10 09:31:17 1994 Received: from Kodak.COM for adit@Kodak.COM by www.ccl.net (8.6.9/930601.1506) id JAA15415; Wed, 10 Aug 1994 09:21:34 -0400 Received: from bcc9.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA24151; Wed, 10 Aug 94 09:30:41 -0400 Reply-To: adit@Kodak.COM Received: by bcc9.kodak.com (4.1/SMI-4.1) id AA02444; Wed, 10 Aug 94 09:23:13 EDT Date: Wed, 10 Aug 94 09:23:13 EDT From: adit@Kodak.COM (Adi Treasurywala) Message-Id: <9408101323.AA02444@bcc9.kodak.com> To: chemistry@ccl.net Subject: Ref. for Walsh/Pi Orbital interactions. Hi, I'm looking for a suitable reference that describes the dependance of the interaction energy (or extent of orbital overlap) between the sigma orbitals of a cyclopropane and an adjacent pi system as a function of the torsional angle between the two systems. I seem to recall that Bill Dauben did some of this work in the seventies and referred to it as the "sudden polarization effect" (although my memory may be playing tricks on me). I looked for this ref and was unable to find it. Could any kind soul out there help me with a suitable reference please? I know I did not "invent" this effect and would like to give some credit where it belongs. Thanks in advance. Adi M Treasurywala,Sterling Winthrop Inc,1250 South Collegeville Road, PO Box 5000, Collegeville, PA 19426-0900,Voice (215)983-6610 FAX (215)983-5559, INTERNET adit@kodak.com From A11790@VM.CC.METU.EDU.TR Wed Aug 10 10:31:15 1994 Received: from vm.cc.metu.edu.tr for A11790@VM.CC.METU.EDU.TR by www.ccl.net (8.6.9/930601.1506) id KAA16776; Wed, 10 Aug 1994 10:00:10 -0400 Message-Id: <199408101400.KAA16776@www.ccl.net> Received: from VM.CC.METU.EDU.TR by vm.cc.metu.edu.tr (IBM VM SMTP V2R2) with BSMTP id 4989; Wed, 10 Aug 94 17:03:34 TUR Received: from vm.cc.metu.edu.tr (NJE origin A11790@TRMETU) by VM.CC.METU.EDU.TR (LMail V1.2a/1.8a) with BSMTP id 3467; Wed, 10 Aug 1994 17:03:34 +0200 Date: Wed, 10 Aug 94 16:51:35 TUR From: "Mr. Suleyman Bahceci" Subject: E-mail list To: CHEMISTRY@ccl.net Dear Netters, I am seeking e-mail list of admission offices and/or chemistry departments that have PhD program in Computational Chemistry. Thanks in advance Suleyman Bahceci Department of CHemistry Middle East Tech. Unv. Ankara, TURKEY E-mail: A11790@vm.cc.metu.edu.tr Suleyman@indigo.chem.metu.edu.tr From jdurant@mephisto.ca.sandia.gov Wed Aug 10 11:31:18 1994 Received: from mephisto.ca.sandia.gov for jdurant@mephisto.ca.sandia.gov by www.ccl.net (8.6.9/930601.1506) id KAA17952; Wed, 10 Aug 1994 10:54:14 -0400 Received: by mephisto.ca.sandia.gov (931110.SGI/890607.SGI) (for chemistry@ccl.net) id AA01043; Wed, 10 Aug 94 07:59:42 -0700 From: jdurant@mephisto.ca.sandia.gov (Joe Durant) Message-Id: <9408101459.AA01043@mephisto.ca.sandia.gov> Subject: Re: CCL:Scaling MP2(FC) frequencies To: elewars@alchemy.chem.utoronto.ca (E. Lewars) Date: Wed, 10 Aug 1994 07:59:42 -0800 (PDT) Cc: chemistry@ccl.net In-Reply-To: <199408092031.QAA19269@alchemy.chem.utoronto.ca> from "E. Lewars" at Aug 9, 94 04:31:25 pm X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 841 Hi! > > Does anyone have an actual *reference* to the scaling factor (I know it's > about 0.93) for MP2(FROZEN CORE) frequencies/ZPE's ? Try D. J. DeFrees and A. D. McLean, JCP vol 82, page 333, 1985. They report a scaling of 0.96 for first row compounds and 0.94 for second row compounds for MP2/6-31G*. The paper has alot more to say about using MP2 frequencies, but it has been awhile since I read it, so I won't place my foot in my mouth by attempting a summary. Hope this helps. Joe -- ###################################################################### # Joe Durant voice: (510) 294-3343 # # Mail Stop 9055 FAX: (510) 294-2276 # # Sandia National Laboratories jdurant@ca.sandia.gov # # Livermore, CA 94551 # ###################################################################### From asmithi@cix.compulink.co.uk Wed Aug 10 12:31:16 1994 Received: from cix.compulink.co.uk for asmithi@cix.compulink.co.uk by www.ccl.net (8.6.9/930601.1506) id MAA18932; Wed, 10 Aug 1994 12:04:37 -0400 Received: from gonzales.compulink.co.uk (gonzales.compulink.co.uk [192.188.69.4]) by cix.compulink.co.uk (8.6.9/8.6.9) id RAA12297 for CHEMISTRY@ccl.net; Wed, 10 Aug 1994 17:07:29 +0100 Date: Wed, 10 Aug 94 17:09 BST-1 From: asmithi@cix.compulink.co.uk (Andrew Smith) Subject: Low spec software To: CHEMISTRY@ccl.net Reply-To: asmithi@cix.compulink.co.uk Message-Id: As someone who did a little computational chemistry as an undergrad (comparing AM1 and various levels of MNDO for CX(3)NO rotation around the C-N bond, in case anyone's interested!), but is now working in scientific publishing (without access to academic of industrial computing resources), I was wondering if there was any software around I could use to continue investigating these things on my meagre PC. I'm not interested in all-singing, all-dancing package; just something I can leave running overnight to come up with some results for small systems. If anyone out there knows of such software and/or any ftp sites where it can be found, I would be EXTREMELY grateful if they could let me know. TIA Andrew Smith Associate Editor International Scientific Communications (UK) Ltd. From hurst@hyper.hyper.com Wed Aug 10 13:31:20 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id NAA20919; Wed, 10 Aug 1994 13:24:11 -0400 Received: from hyper by mail.uunet.ca with UUCP id <86631-4>; Wed, 10 Aug 1994 13:29:34 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA10111; Wed, 10 Aug 94 13:33:30 -0400 Date: Wed, 10 Aug 1994 13:33:30 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9408101733.AA10111@hyper.hyper.com.hyper.com> To: , chemistry@ccl.net Subject: Re: CCL:MD programs for PC-486? > Hi Netters, > Does anyone know a reasonable program to run Molecular Dynamics calculations > on a PC-486? > Thanks for the information. > > Carlos JAIME > DEPT. CHEMISTRY > UNIVERSITAT AUTONOMA DE BARCELONA > 08193 BELLATERRA (SPAIN) HyperChem for Windows can do molecular dynamics using one of four force fields or one of eight semi-empirical quantum mechanics methods to calculate the forces on the atoms. It requires at least a 386 with math coprocessor (i.e. not 486SX), 4MB RAM, 20 MB free hard disk space and Windows 3.1. For more information send email to info@hyper.com or download the demo from www.ccl.net in pub/chemistry/software/MS-WINDOWS/hcdemo.zip. Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From billg@SCGROUP.BARRNET.NET Wed Aug 10 16:31:18 1994 Received: from mail.barrnet.net for billg@SCGROUP.BARRNET.NET by www.ccl.net (8.6.9/930601.1506) id PAA28340; Wed, 10 Aug 1994 15:53:39 -0400 Received: from fujitsu1.fujitsu.com by mail.barrnet.net (5.67/1.37) id AA11625; Wed, 10 Aug 94 12:59:09 -0700 Received: from scg.scg.fai.com by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA24147; Wed, 10 Aug 94 12:58:58 PDT Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA08774; Wed, 10 Aug 94 12:59:14 PDT Date: Wed, 10 Aug 94 12:59:14 PDT From: billg@scg.fujitsu.com (Marketing) Message-Id: <9408101959.AA08774@scg.scg.fai.com> To: chemistry@ccl.net Subject: PC Modeling Carlos Jaime writes: |Hi Netters, |Does anyone know a reasonable program to run Molecular Dynamics calculations |on a PC-486? |Thanks for the information. Andrew Smith writes: |As someone who did a little computational chemistry as an undergrad |(comparing AM1 and various levels of MNDO for CX(3)NO rotation around the |C-N bond, in case anyone's interested!), but is now working in scientific |publishing (without access to academic of industrial computing |resources), I was wondering if there was any software around I could use |to continue investigating these things on my meagre PC. I'm not |interested in all-singing, all-dancing package; just something I can |leave running overnight to come up with some results for small systems. |If anyone out there knows of such software and/or any ftp sites where it |can be found, I would be EXTREMELY grateful if they could let me know. Dear Jaime and Andrew, I would certainly recommend the molecular modeling/computational chemistry software package HyperChem (Hypercube, Inc.) as a possible answer to both of your questions. HyperChem integrates molecular mechanics, molecular dynamics, and semiempirical quantum mechanics together with a graphical user interface and model builder. The MD can be run at constant energy or constant temperature, in vacuo or with solvent, as an isolated cluster or with periodic boundary conditions using either AMBER, Bio+(CHARMM), OPLS, or MM+(MM2) force fields. For Andrew's work, HyperChem offers nine semiempirical Hamiltonians (Extended Huckel, CNDO, INDO, MINDO/3, MNDO, AM1, PM3, ZINDO/1, ZINDO/S). MOPAC and AMPAC also offer semimpirical QM on PC's, and your choice should depend upon your specific problem. For what it's worth, HyperChem was written specifically for PC's. My knowledge of HyperChem is a bit dated, and I'm sure that Graham Hurst (of Hypercube) will respond to these inquiries as well. Hope this helps, Bill ********************************************************************* * William A. Glauser, Ph.D. | Internet: billg@scg.fai.com * * Computational Chemist | Voice: (610) 436-8125 * * SuperComputer Group | FAX: (610) 430-1526 * * Fujitsu America, Inc. | * ********************************************************************* From rbw@msc.edu Wed Aug 10 18:31:19 1994 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.6.9/930601.1506) id RAA00980; Wed, 10 Aug 1994 17:40:44 -0400 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA14757; Wed, 10 Aug 94 16:46:15 -0500 Received: by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA07014; Wed, 10 Aug 94 16:46:14 -0500 Date: Wed, 10 Aug 94 16:46:14 -0500 From: rbw@msc.edu (Richard Walsh) Message-Id: <9408102146.AA07014@uh.msc.edu> To: chemistry@ccl.net Subject: The application of comp. chem. techniques to ceramic research ... Greetings, Could someone point me in the direction of an article or two in which the techniques of computational chemistry have been applied to research in chemical ceramics ... for instance ... aluminum clusters? Is there a review? Thank You, Richard Walsh Minnesota Supercomputer Center, Inc. From anthony.scott@anu.edu.au Wed Aug 10 19:31:20 1994 Received: from anu.anu.edu.au for anthony.scott@anu.edu.au by www.ccl.net (8.6.9/930601.1506) id TAA02167; Wed, 10 Aug 1994 19:22:00 -0400 Received: from cscgpo.anu.edu.au by anu.anu.edu.au (4.1/SMI-4.1) id AA03087; Thu, 11 Aug 94 09:27:23 EST Received: from huxley.anu.edu.au by cscgpo.anu.edu.au (4.1/SMI-4.1) id AA16426; Thu, 11 Aug 94 09:29:20 EST Date: Thu, 11 Aug 94 09:29:20 EST From: anthony.scott@anu.edu.au (Anthony P Scott) Message-Id: <9408102329.AA16426@cscgpo.anu.edu.au> To: CHEMISTRY@ccl.net Subject: MP2 frequencies Cc: aps501@huxley.anu.edu.au I have mailed Errol directly with this reply but since at least one other fellow computational chemist is not aware of our recent paper dealing withsubject I thought I might as well blow my own trumpet. A paper dealing with the scaling factors that should be used when applied to MP2-full/6-31g* harmonic vibrational frequencies appeared in Israel J. Chem. 1993, 33, 345. A scale factor of 0.9427 for frequencies and 0.9646 for zero-point energies was derived for the MP2 method. This compares to values of 0.8929 and 0.9135 respectively for HF/6-31G*. Work has also been carried out here on deriving appropriate scale factors for HF/6-311g**, HF/6-311G(df,p), MP2-fc/6-31G*, MP2-fc/6-311G**, BLYP/6-31G*, BLYP/6-311G(df,p) methods. Of current interest in the context of the original question is the scale factors for MP2-fc/6-31g*. They have been determined to be 0.9434 cm-1 with a RMS error slightly above that for the MP2-full results. If there is enough interest in these results I might be able to post a complete summary of them. I hope this information is of some use. Kind Regards, Anthony P. Scott Research Officer Computational Chemistry Group Research School of Chemistry Australian National University Canberra, ACT, Australia.