From owner-chemistry@ccl.net Fri Aug 9 01:16:20 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id AAA29862; Fri, 9 Aug 1996 00:37:06 -0400 (EDT) Received: from ripspost.aist.go.jp for chatt@tniri.go.jp by bedrock.ccl.net (8.7.5/950822.1) id AAA17522; Fri, 9 Aug 1996 00:37:03 -0400 (EDT) Received: from tnhost.tniri.go.jp ([150.82.48.1]) by ripspost.aist.go.jp (8.7.5/3.4W4) with SMTP id NAA24044 for ; Fri, 9 Aug 1996 13:37:01 +0900 (JST) Received: by tnhost.tniri.go.jp (4.1/6.4J.6-tniri.MASTER) id AA18261; Fri, 9 Aug 96 13:36:41 JST Date: Fri, 9 Aug 96 13:36:41 JST From: chatt@tniri.go.jp (Abhijit Chatterjee) Message-Id: <9608090436.AA18261@tnhost.tniri.go.jp> To: chemistry@ccl.net Subject: Temporary suspension Dear Sir, I will be going out for a week , I will be obliged if you temporarily suspend my account till 18th Aug. 1996 from 11th August 1996. Please acknowledge the receipt of the mail with regards Abhijit email : chatt@tniri.go.jp From martinn@UNCWIL.EDU Fri Aug 9 08:16:25 1996 Received: from vxc.ocis.uncwil.edu for martinn@UNCWIL.EDU by www.ccl.net (8.7.5/950822.1) id HAA01319; Fri, 9 Aug 1996 07:47:14 -0400 (EDT) Received: from nhm.chm.uncwil.edu by UNCWIL.EDU (PMDF V4.3-10 #15654) id <01I82BU0HTGG90N5L3@UNCWIL.EDU>; Fri, 09 Aug 1996 07:47:11 -0400 (EDT) Date: Fri, 09 Aug 1996 07:47:11 -0400 (EDT) Date-warning: Date header was inserted by UNCWIL.EDU From: "Ned H. Martin" Subject: BSSE Calculations X-Sender: martinn@vxa.uncwil.edu To: chemistry@www.ccl.net Message-id: <01I82BU0KRK290N5L3@UNCWIL.EDU> MIME-version: 1.0 X-Mailer: Windows Eudora Light Version 1.5.2 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Dear Fellow Computational Chemists: I am looking for information on how to perform basis set superposition error calculations under Gaussian94. If anyone can point me to good references, or provide help, I would be most appreciative. You may send replies directly to me. If there is interest, I will post a summary to the list. Thank you in advance. Ned ****************************************************************************** Ned H. Martin, Chair 910-962-3453 Department of Chemistry Fax: 910-962-3013 University of North Carolina at Wilmington 601 S. College Rd Wilmington, NC 28403-3297 Email: martinn@vxc.uncwil.edu ******************************************************************************* From iok@tpci.eie.ariadne-t.gr Fri Aug 9 11:16:29 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 KAA02091; Fri, 9 Aug 1996 10:32:42 -0400 (EDT) Message-Id: <199608091432.KAA02091@www.ccl.net> Received: by tpci.eie.ariadne-t.gr (16.8/16.2) id AA06165; Fri, 9 Aug 96 17:44:16 +0300 From: plucky Subject: regarding a New Hueckel Code To: chemistry@www.ccl.net Date: Fri, 9 Aug 96 17:44:15 EET Cc: iok@tpci.eie.ariadne-t.gr Mailer: Elm [revision: 70.30] Dear Computational Chemists, I hope that this posting's appearance doesn't override any rules. If it does I strongly apologize to you and to Jan as well. So, I have written a Huckel code, which is compact, C++ likish and limited by its semiempirical character. It can calculate energies, band structures for sure. I would like to run a benchmark for this program and thus appeal to the net for input files (up to 400 orbitals) and the relevant processing time required by other programs to finish this file. If I persuade myself that the program is fast enough I am thinking of distributing for a small fee (source code always). John Koutselas iok@tpci.eie.ariadne-t.gr From shawn@wavefun.com Fri Aug 9 11:27:42 1996 Received: from volvo.wavefun.com for shawn@wavefun.com by www.ccl.net (8.7.5/950822.1) id KAA02016; Fri, 9 Aug 1996 10:19:49 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA28966; Fri, 9 Aug 96 07:21:07 -0700 Date: Fri, 9 Aug 96 07:21:07 -0700 Received: from fiat.wavefun.com(198.147.95.116) by volvo.wavefun.com via smap (V1.3) id sma028964; Fri Aug 9 07:20:45 1996 X-Sender: shawn@nissan Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: shawn@wavefun.com (Shawn Butler) Subject: File Format Summary Dear Jan: Hello again. I've recently sent out a file-format summary as per the request of numerous CCL'ers, but it has not appeared on the list. Is there a problem??? Your help is appreciated. Regards, Shawn Butler, Wavefunction, Inc. shawn@wavefun.com **************************************************************************** Wavefunction, Inc. 18401 Von Karman Ave., Ste. 370 Irvine, CA 92612 WWW: http://www.wavefun.com Spartan Sales: (714) 955-2120 - sales@wavefun.com MacSpartan Sales: (714) 660-6101 - macsales@wavefun.com Fax: (714) 955-2118 **************************************************************************** "Wow. That's one big wave." **************************************************************************** From bennett@ubeclu.unibe.ch Fri Aug 9 11:30:47 1996 Received: from arwen.unibe.ch for bennett@ubeclu.unibe.ch by www.ccl.net (8.7.5/950822.1) id KAA02153; Fri, 9 Aug 1996 10:38:40 -0400 (EDT) Message-ID: Date: Fri, 9 Aug 96 16:38:02 +0100 From: "Frederick R. Bennett" Subject: Normal Coordinate Visualisation To: CHEMISTRY@www.ccl.net X-Mailer: VersaTerm Link v1.1 Hello, I am wondering if anyone has a simple program for drawing normal coordinates on molecules once a frequency calculation has been done. Some nice graphics programs such as Spartan can animate the normal vibrational modes, but this is of little use for preparing static documents for example. I guess that something that could simply draw mass weighted cartesian coordinate arrows would be brilliant. Ciao Fred =============================================================================== Frederick R. Bennett Papernet Address: Institut Fur anorganische, analytische und physikalische Chemie Freierstrstrasse 3 CH-3000 Bern 9 Switzerland Mouthnet Address: [41] (031) 631 4231 Faxnet Address [41] (031) 631 3994 Internet Address: bennett@ubeclu.unibe.ch =============================================================================== From kneth@serf2.Colorado.EDU Fri Aug 9 13:16:26 1996 Received: from serf2.Colorado.EDU for kneth@serf2.Colorado.EDU by www.ccl.net (8.7.5/950822.1) id NAA03038; Fri, 9 Aug 1996 13:13:14 -0400 (EDT) Received: from localhost by serf2.Colorado.EDU via SMTP (920330.SGI/911001.SGI) for chemistry@www.ccl.net id AA23098; Fri, 9 Aug 96 11:12:53 -0600 Date: Fri, 9 Aug 1996 11:12:44 -0600 (MDT) From: Kenneth Geisshirt To: chemistry@www.ccl.net Subject: Re: CCL:regarding a New Hueckel Code In-Reply-To: <199608091432.KAA02091@www.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello to all CCls On Fri, 9 Aug 1996, plucky wrote: > If I persuade myself that the program is fast enough I am thinking of > distributing for a small fee (source code always). If I'm going to do benchmarks, the code must come under GPL. IMHO, you can't ask the Net to help you to commersialise your code. Stating the above comment, I'm happy to help you. Happy computing Kenneth +-----------------------------------------------------------------+ | Kenneth Geisshirt Ph.D.-student | | Department of Life Sciences and Chemistry, Roskilde University | | Currently at: University of Colorado at Boulder | +-----------------------------------------------------------------+ | E-mail: kneth@fatou.ruc.dk | | Homepage: http://virgil.ruc.dk/~kneth/index.html | +-----------------------------------------------------------------+ | Old chemists don't die - they just reach equilibrium | +-----------------------------------------------------------------+ From mstave@zikzak.beaverton.oxmol.com Fri Aug 9 14:16:30 1996 Received: from zikzak.beaverton.oxmol.com for mstave@zikzak.beaverton.oxmol.com by www.ccl.net (8.7.5/950822.1) id NAA03082; Fri, 9 Aug 1996 13:19:46 -0400 (EDT) Received: (from mstave@localhost) by zikzak.beaverton.oxmol.com (8.7.5/8.7.3) id KAA06176; Fri, 9 Aug 1996 10:22:20 -0700 Date: Fri, 9 Aug 1996 10:22:20 -0700 From: Mark Stave Message-Id: <199608091722.KAA06176@zikzak.beaverton.oxmol.com> To: CHEMISTRY@www.ccl.net, bennett@ubeclu.unibe.ch Subject: Re: CCL:Normal Coordinate Visualisation Cc: q@zikzak.beaverton.oxmol.com Fred, The UniChem computational chemistry package provides a static picture of normal vibrational modes by drawing mass weighted Cartesian coordinate arrows as you requested. It can animate these modes as well. I can provide you with more information about the UniChem program, if you wish. Regards, Mark _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ Mark S. Stave, Ph.D. _/ _/ Computational Scientist e-mail: mstave@oxmol.com _/ _/ Oxford Molecular Group, Inc. office: (612) 894-2510 _/ _/ Suite 118 fax: (612) 894-2630 _/ _/ 201 West Burnsville Parkway _/ _/ Burnsville, MN 55337 _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From netsci@awod.com Fri Aug 9 16:16:35 1996 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.7.5/950822.1) id QAA03983; Fri, 9 Aug 1996 16:13:52 -0400 (EDT) Received: from [198.81.225.118] (chs0009.awod.com [198.81.225.118]) by sumter.awod.com (8.6.12/8.6.9) with SMTP id QAA25742; Fri, 9 Aug 1996 16:13:44 -0400 X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 9 Aug 1996 16:19:42 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: August Issue of NetSci Cc: netsci@awod.com The August issue of NetSci, focusing on Automation Tools for Discovery, is on-line at: http://www.awod.com/netsci/ The issue features the following articles: "Radioisotopic and Luminescence Counting in 384- and 96-Well Microplates" by Al Kolb and Kenneth Neumann of Packard Instrument Company; "The Impact of Automation on Drug Discovery" by William P. Janzen of Sphinx Pharmaceuticals, a Division of Eli Lilly; and "Random Versus Rational. Which is Better for General Compound Screening?" by S. Stanley Young, Mark Farmen and Andrew Rusinko of Glaxo Wellcome Inc. (this paper will be available 8/10/96). The CourseWare Section of NetSci opens this month with an introduction to the process of drug development. Interactive courses that detail discovery research from inception to IND will follow during the year. From c597856@sgi5.phlab.missouri.edu Fri Aug 9 19:16:28 1996 Received: from sgi5.phlab.missouri.edu for c597856@sgi5.phlab.missouri.edu by www.ccl.net (8.7.5/950822.1) id SAA04523; Fri, 9 Aug 1996 18:18:14 -0400 (EDT) Received: (from c597856@localhost) by sgi5.phlab.missouri.edu (8.7.4/8.7.1) id RAA06422; Fri, 9 Aug 1996 17:18:15 -0500 (CDT) Date: Fri, 9 Aug 1996 17:18:15 -0500 (CDT) From: Matt Dimmic X-Sender: c597856@sgi5.phlab.missouri.edu To: Computational Chemistry List Subject: Basis Sets for Gaussian 94 NMR Calcs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have been attempting to calculate the 13C NMR spectrum for a urate anion without much success. So far, even the D95 basis set with polarization and diffuse functions added has not given me satisfactory results (within 5 ppm or so). I have two questions: 1. Are there any basis sets included in Gaussian which are triple zeta for both valence AND core electrons? It seems that, since NMR is essentially a core property, accurate calculation of core electrons would be important. 2. What is the general opinion on using DFT vs. HF to calculate NMR spectra in Gaussian 94? G94 does not seem to permit NMR calculations using Moller-Plesset theory. A summary of responses will be posted to the list. Thanks in advance! Matt Dimmic University of Missouri-Columbia Biochemistry Dept. c597856@cclabs.missouri.edu