From jeanluc.verschelde@rug.ac.be Thu Sep 4 09:22:01 1997 Received: from mserv.rug.ac.be for jeanluc.verschelde@rug.ac.be by www.ccl.net (8.8.3/950822.1) id JAA13793; Thu, 4 Sep 1997 09:14:44 -0400 (EDT) Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA25842 (5.67b/IDA-1.5 for ); Thu, 4 Sep 1997 15:14:37 +0200 Received: from phychem1 by allserv.rug.ac.be (SMI-8.6/SMI-SVR4) id PAA22007; Thu, 4 Sep 1997 15:14:33 +0200 Sender: jeanluc2@rug.ac.be Message-Id: <322D9DA6.41C6@rug.ac.be> Date: Wed, 04 Sep 1996 15:17:58 +0000 From: Verschelde Jean-Luc X-Mailer: Mozilla 2.01S (X11; I; IRIX 6.2 IP22) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: relative solvent accessible surface Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, What software package is able to calculate the relative solvent accessible surface of proteins ? Thanks, -- Verschelde Jean-Luc Flanders Interuniversity Institute for Biotechnology Department of Biochemistry Faculty of Medecine Universiteit Gent Ledeganckstraat 35 B-9000 Gent Belgium Tel.: 0032-9-2645306 Fax.:0032-9-2645337 E-mail: jeanluc.verschelde@rug.ac.be From toukie@zui.unizh.ch Thu Sep 4 12:22:04 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id LAA14651; Thu, 4 Sep 1997 11:59:23 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA21651; Thu, 4 Sep 1997 17:59:16 +0200 Message-Id: <3.0.3.32.19970904180146.006882d8@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Thu, 04 Sep 1997 18:01:46 +0200 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: ? re sign of LUMO Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; Most of the time, when I do a MOPAC calculation, the value of LUMO turns out to be >0; however, on occasion, I come across a value of LUMO which is <0. Is there a special physical interpretation for values of LUMO which are <0, distinct from those values of LUMO which are >0? Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.zh From toukie@zui.unizh.ch Thu Sep 4 12:28:48 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id MAA14739; Thu, 4 Sep 1997 12:10:11 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA21841; Thu, 4 Sep 1997 18:10:12 +0200 Message-Id: <3.0.3.32.19970904181243.00688aa4@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Thu, 04 Sep 1997 18:12:43 +0200 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: MOPAC question Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; I would like to do a MNDO optimisation for the molecule p-tolylacetylene; however, when I run MOPAC 6.0 using the Z-matrix for this molecule with the keywords "nointer ef precise polar", the calculation aborts because MOPAC rejects structures that appear to have too many atoms all in a straight line [e.g., the C(ar)-C#C-H atoms are aligned at 180 degrees]. I understand that MOPAC _is_ able to run this calculation if Cartesian coordinates are substituted for the MOPAC Z-matrix in the input. However, I can't find any useful information about this option in the MOPAC 6.0 manual (though I confess that I _may_ have overlooked this information whilst going through my hard copy of the user's manual). Therefore, I'd be grateful to anyone who can give me detailed advice about how to run a MOPAC calculation for p-tolylacetylene, with or without Cartesiabn coordinates as the input. If Cartesian coordinates _must_ be used as the input, what special keywords do I need, and exactly how (for example) should this Cartesian coordinate input be written? Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From ccl@www.ccl.net Thu Sep 4 16:22:05 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA16009; Thu, 4 Sep 1997 16:10:33 -0400 (EDT) Received: from admiral.umsl.edu for wwelsh@jinx.umsl.edu by bedrock.ccl.net (8.8.6/950822.1) id QAA24545; Thu, 4 Sep 1997 16:10:31 -0400 (EDT) Received: from chewwels.umsl.edu (chewwels.umsl.edu [134.124.105.177]) by admiral.umsl.edu (8.8.5/8.7.2) with SMTP id PAA20126 for ; Thu, 4 Sep 1997 15:10:31 -0500 (CDT) Message-Id: <3.0.1.32.19970904150928.0076ca38@jinx.umsl.edu> X-Sender: wwelsh@jinx.umsl.edu X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Thu, 04 Sep 1997 15:09:28 -0600 To: chemistry@ccl.net From: William Welsh Subject: Structure of N2O Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Netters: Can someone provide any information or articles on the structure of N2O obtained from experimental analysis (e.g., electron diffraction)? Thanks, Bill Welsh Dept of Chemsitry & Center for Molecular Electronics University of Missouri-St. Louis From h332262@sirius.cab.u-szeged.hu Fri Sep 5 04:22:13 1997 Received: from sirius.cab.u-szeged.hu for h332262@sirius.cab.u-szeged.hu by www.ccl.net (8.8.3/950822.1) id EAA18821; Fri, 5 Sep 1997 04:19:19 -0400 (EDT) Received: (qmail 17105 invoked by uid 32262); 5 Sep 1997 08:17:53 -0000 Date: Fri, 5 Sep 1997 10:17:53 +0200 (MET DST) From: Kiss Gergo X-Sender: h332262@sirius To: Gary Kedziora cc: chemistry@www.ccl.net Subject: Re: CCL:Windows NT for DEC Alpha: viable OS? In-Reply-To: <199709042206.RAA27524@mercury.chem.nwu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 4 Sep 1997, Gary Kedziora wrote: > We have an opportunity for a good deal on a couple of DEC Personal > Workstation 433 au machines. We would like to keep software costs as > low as possible, and one option would be to get Windows NT rather than > Digital Unix. The workstations would be used mainly for code > development, and all of my experience so far has been with Unix. > Hi, If you want the lowest cost with one of the best operational systems, use Linux! Look at http://www.linux.org, and http://www.azstarnet.com/~axplinux/ Kiss Gergo h332262@sirius.cab.u-szeged.hu P.S:Forget Windows NT. Much slower then any Unix, unsecure and unstable. From abdallah@mpiz-koeln.mpg.de Fri Sep 5 11:22:18 1997 Received: from nazgul.mpiz-koeln.mpg.de for abdallah@mpiz-koeln.mpg.de by www.ccl.net (8.8.3/950822.1) id KAA20726; Fri, 5 Sep 1997 10:23:49 -0400 (EDT) Received: (qmail 8533 invoked from network); 5 Sep 1997 14:27:27 -0000 Received: from nazgul.mpiz-koeln.mpg.de (@193.174.239.40) by nazgul.mpiz-koeln.mpg.de with SMTP; 5 Sep 1997 14:27:27 -0000 Date: Fri, 5 Sep 1997 16:27:27 +0200 (MDT) From: Fuad Abdallah To: chemistry@www.ccl.net Subject: Protein charges Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, i am looking for a non-commercial tool to calculate Garsteiger charges for proteins. I would be pleased if you could point me to an appropriate program. many thanks in advance, Fuad -- Fuad Abdallah Max-Planck-Institut fuer Zuechtungsforschung / ZWDV Tel.: 0221/5062-739 / Priv: 0221/584563 From gostowskir@apsu01.apsu.edu Fri Sep 5 11:43:39 1997 Received: from apsu02.apsu.edu for gostowskir@apsu01.apsu.edu by www.ccl.net (8.8.3/950822.1) id KAA20772; Fri, 5 Sep 1997 10:31:02 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01INA1ME6VHC002F03@APSU02.APSU.EDU> for chemistry@www.ccl.net; Fri, 5 Sep 1997 09:28:48 CST Date: Fri, 05 Sep 1997 09:31:21 -0500 From: Rudy Gostowski Subject: defining dihedral angles in manuscripts To: CCL group Message-id: <01INA1ME7FKY002F03@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1155 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal I had earlier asked for suggestions as to defining dihedral angles in manuscripts submitted to "non-computational" journals. The responses were evenly split between the simple list of atoms (a,b,c,d) or a plane of a,b,c in the plane b,c,d. The first suggestion is more compact but might (?) be unclear. thanks to those who responded, Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 615-648-7624 FAX 615-648-5996 gostowskir@apsu01.apsu.edu From jgano@uoft02.utoledo.edu Fri Sep 5 12:22:16 1997 Received: from uoft02.utoledo.edu for jgano@uoft02.utoledo.edu by www.ccl.net (8.8.3/950822.1) id MAA21600; Fri, 5 Sep 1997 12:13:26 -0400 (EDT) Received: from 131.183.61.96 ("port 1803"@[131.183.61.96]) by uoft02.utoledo.edu (PMDF V5.1-8 #19298) with SMTP id <01INA7DK007K0023K9@uoft02.utoledo.edu> for chemistry@www.ccl.net; Fri, 5 Sep 1997 12:13:29 EDT Date: Fri, 05 Sep 1997 12:14:01 -0500 From: Jim Gano Subject: MOPAC parameters for samarium To: chemistry@www.ccl.net Message-id: <34103DD3.611@uoft02.utoledo.edu> Organization: Instrumentation Center in Arts and Sciences @ the University of Toledo MIME-version: 1.0 X-Mailer: Mozilla 3.0Gold (Macintosh; I; PPC) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Does anyone know of a source for samarium MOPAC 6.00 parameters? Thanks. Jim Gano Instrumentation Center in Arts & Sciences ->http://www.icenter.utoledo.edu Home of the Ohio Crystallography Consortium ->http://www.icenter.utoledo.edu/icenter/occ.htmlx James E. Gano, Director ->http://www.chem.utoledo.edu/chem/FAC_INFO/jgano.html 200 Bowman-Oddy Laboratories University of Toledo -> http://www.utoledo.edu Toledo, Ohio 43606 U.S.A. Phone: 419-530-7847 FAX: 419-530-4033 E-mail: icenter@uoft02.utoledo.edu From tvd@msi.com Fri Sep 5 13:22:17 1997 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id MAA21772; Fri, 5 Sep 1997 12:39:54 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA24870; Fri, 5 Sep 97 09:39:58 -0700 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma024864; Fri, 5 Sep 97 09:39:46 -0700 Received: from win95-pc.msi.com by biff.biosym.com (4.1/SMI-4.1) id AA23876; Fri, 5 Sep 97 09:38:25 PDT Message-Id: <3.0.32.19970905094156.00c788e8@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 05 Sep 1997 09:41:57 +0100 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: Cerius2 Software Developer's Kit workshop at ACS, last call Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all - There are still 8 seats available for the SDK workshop at the ACS meeting next week. Either send email to the address below, or sign up at the MSI booth at the exhibition. Don't forget to indicate which session you prefer. With best regards - Ton van Daelen ============================================== Cerius2 Software Developer's Kit Workshops ACS Las Vegas Rm N-233, Las Vegas Convention Center September 10, 1997 Session I: 9:00am-11:00am Session II: 2:00am-4:00am During the ACS meeting in Las Vegas MSI is organizing two workshops on the Cerius2 software developer's toolkit (C2.SDK). C2.SDK allows you to plug your own chemistry applications into MSI's Cerius2 modeling environment. You can link in existing software or develop entirely new applications. You concentrate on the scientific side of your program and C2.SDK takes care of the molecular graphics, window management, and data visualization. C2.SDK is used to develop scientific applications that solve research problems in fields including polymer science, rational drug design, combinatorial chemistry, catalysis, chemical reactions, and protein chemistry. The C2.SDK toolkit consists of a rich API set dealing with all aspects of interfacing chemistry codes, including GUI design, structure visualization, graphing, and volumetric display. Applications can be written in FORTRAN, C, or C++. The seminar will also discuss imminent SDK extensions that allow you to run applications through the internet, or an intranet, from a web browser interface on your desktop computer (PC, or MAC). In addition, we will demonstrate the use of C2.Tcl, the scripting language for the Cerius2 interface, for simple customization of routine modeling operations. C2.Tcl is based on the standard Tcl scripting language, it lets you put together a simple application with its own graphical user interface in a matter of minutes. C2.Tcl aids in all aspects of molecular modeling, in particular in drug design and protein analysis. For more information about C2.SDK and C2.Tcl: http://www.msi.com/support/sdk/ The seminar is offered free of charge. Because space is limited, attendance is by registration only. For more information visit the following URL: http://www.acs.org/meetings/lasvegas/exhwksp.html As the advanced deadline for signing up has passed, you can sign up by sending email to Cindy Dudy at cxd@msi.com. Please indicate which of the two sessions you would like to attend. Ton van Daelen, Ph.D. Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<,_ Molecular Simulations, Inc P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/ From lwong@stallion.jsums.edu Fri Sep 5 13:32:37 1997 Received: from stallion.jsums.edu for lwong@stallion.jsums.edu by www.ccl.net (8.8.3/950822.1) id MAA21926; Fri, 5 Sep 1997 12:51:46 -0400 (EDT) Message-Id: <199709051651.MAA21926@www.ccl.net> Received: (qmail 46358 invoked from network); 5 Sep 1997 11:44:46 -0500 Received: from unknown (HELO ?143.132.85.67?) (143.132.85.67) by stallion.jsums.edu with SMTP; 5 Sep 1997 11:44:46 -0500 To: "chemistry@www.ccl.net" Subject: 6TH CONFERENCE ON Current Trends In Computational Chemistry Date: Fri, 05 Sep 97 11:52:23 -0500 From: "lwong (stallion)" X-Mailer: E-Mail Connection v2.5.03 -- [ From: lwong (stallion) * EMC.Ver #2.5.02 ] -- 6TH CONFERENCE ON Current Trends In Computational Chemistry NOVEMBER 7 & 8, 1997, Vicksburg, Mississippi. The organizing committee consists of: Cary F. Chabalowski US Army Ballistic Research Laboratory Prof. William A Lester, Jr. University of California at Berkeley Prof. Jerzy Leszczynski(Chairman) Jackson State University Prof. David Magers Mississippi College Dr. Gerald Maggiora Upjohn Company Prof. Richard Sullivan Jackson State University Prof. Donald G. Truhlar University of Minnesota Dr. Louis Turcotte USACE Waterways Experiment Station Prof. Michael Zerner University of Florida Dear Colleague: We are pleased to announce the sixth conference on Current Trends in Computational Chemistry. This symposium, organized by Jackson State University, will cover all areas of computational chemistry as well as quantum chemistry. The local host of the conference is the US Army Corps of Engineers Waterways Experiment Station (WES) in Vicksburg, Mississippi. The meeting will be held at the Holiday Inn of Vicksburg, Mississippi (40 miles west of Jackson) on Friday, November 7, and Saturday, November 8, 1997. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday, covering applications as well as theory. In addition, a dinner and receptionis scheduled for Friday evening and a banquet for Saturday evening. We are planning to publish extended abstracts (up to four pages each) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. Submitted papers will be subject to the journal's standard referee procedures. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Registration Form 6TH CONFERENCE ON Current Trends In Computational Chemistry NOVEMBER 7 & 8, 1997, Vicksburg, Mississippi. 1. NAME: _________________________________________________________________________ MAILING ADDRESS:_________________________________________________________________ _________________________________________________________________________ TELEPHONE: _____________ FAX: ______________ E-MAIL:_______________________________________ 2. If you wish to present a poster, please indicate the title below. All abstracts are due by September 30, 1997 (up to four pages in length, presenting author underlined, photo ready quality, in duplicate) to ensure publication in the conference materials. TITLE: _________________________________________________________________________ _________________________________________________________________________ AUTHORS: _________________________________________________________________________ 3. Conference materials, banquet and reception fee, all meals from breakfast Friday through dinner Saturday, coffee, and refreshments are included per paid participant. MAKE CHECKS PAYABLE TO: Current Trends in Computational Chemistry. Registration fee before September 30, 1997 US $150.00 $_____ Registration fee thereafter US $200.00 $_____ Registration fee at student discount US $ 75.00 $_____ 4. HOUSING: The organizers will not make housing reservations. To reserve a room at the special conference rate of $50.00-$60.00 per night, per room, contact the Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, MS 39180, Tel:(601)636-4551, Fax:(601)636-4552. Reservations should be arranged with the Holiday Inn before October 10, 1997. I do _____ do not ____ plan to stay at the conference hotel. I do ___ do not ____ plan to submit a paper to the special issue of THEOCHEM. ____________________ Signature Department of Chemistry, Jackson State University, Jackson, MS 39217, USA Conference Chairman: Dr. Jerzy Leszczynski, Tel: 601-973-3482, Email: jerzy2.iris5.jsums.edu; Conference Secretary: Ms. Liqun Wong, Tel: 601-973-3723, Email: liqun@tiger.jsums.edu. Conference Website: http://tiger.jsums.edu/~cctcc/conf_homepage.html TENTATIVE SCHEDULE The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. FRIDAY, NOVEMBER 7, 1997 Registration 8:00 AM - 12:00 PM 2:00 PM - 4:00 PM Continental Breakfast 8:00 AM - 9:00 AM Opening Ceremony 9:00 AM - 9:30 AM MORNING SESSION 9:30 AM - 12:50 PM Gilda Loew, Molecular Research Institute "Calculated Electronic Spectra & Structures of Transient HEME Intermediates in the Enzymatic Cycle of Cytochrome P450s." Barry Honing, Columbia University "Electrostatic Properties of Molecules in Aqueous Solution: Chemical and Biological Applications." Coffee Break 11:00 AM - 11:20 AM James P. Stewart, Stewart Computational Chemistry "Calculation of the Electronic Structure of Proteins Using Semiempirical Methods." George R. Famini, U.S.Army Edgewood Research Development&Engineering Center "Applying Semi-empirical Molecular Orbital Based Descriptors to Linear Free Energy Relationships." Lunch Break 12:50 PM - 2:00 PM AFTERNOON SESSION 2:00 PM - 3:30 PM Clifford E. Dykstra, Indiana University-Purdue University at Indianapolis "Quantum Monte Carlo Vibrational Analysis of the Dynamics Associated with Non-bonding Interactions." Jack Simons, University of Utah "Electron-Molecule Dynamics" Coffee Break 3:30 PM - 4:00 PM Tour of the WES Facilities 4:00 PM - 5:30 PM FIRST POSTER SESSION 6:00 PM - 7:15 PM Dinner/Reception 7:30 PM - 10:00 PM Speaker: Istvan Hargittai, Academy of Science of Hungary "The Molecules Among Us: Conversations with Famous Chemists" SATURDAY, NOVEMBER 8, 1997 Continental Breakfast 8:00 AM - 9:00 AM Registration 8:30 AM - 11:00 AM MORNING SESSION 9:00 AM - 12:30 PM Petr Carski, Academy of Sciences of the Czech Republic "Ab Initio Calculations of Vibrational Intensities in Electron Energy Loss Spectroscopy." Mariusz A. Klobukowski, University of Alberta "Secondary Kinetic Isotope Effects" Coffee Break 10:30 AM - 11:00 AM Jean-Louis Rivail, Universite Henri Poincare "Quantum Modelling of Very Large Molecular Systems." H. Bernhard Schlegel, Wayne State University "Recent Developments of Exploring Potential Energy Surfaces for Chemical Reactions." Lunch Break 12:30 PM - 2:00 PM AFTERNOON SESSION 2:00 PM - 4:15 PM Hiroshi Nakatsuji, Kyoto University "Developing Methods in Computational Chemistry." Michel Dupuis, Pacific Northwest National Lab "Spin Multiplicities And Ab Initio Methods: A Comparative Study of Molecular Orbital Theory And Density Functional Theory." Robert G. Parr, University of North Carolina "Current Trends in Density Functional Methods." Coffee Break 4:15 PM - 4:45 PM SECOND POSTER SESSION 4:45 PM - 6:00 PM Cocktails 6:30 PM - 7:30 PM BANQUET 7:30 PM - 10:00 PM Speaker: TBA From bruno@antas.agraria.uniss.it Fri Sep 5 14:22:18 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id NAA22420; Fri, 5 Sep 1997 13:50:26 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Fri, 05 Sep 97 19:51:36 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA82170; Fri, 5 Sep 97 19:50:45 +0200 Date: Fri, 5 Sep 1997 19:49:49 +0100 (NFT) From: "Dr. Bruno Manunza" To: Verschelde Jean-Luc Cc: chemistry@www.ccl.net Subject: Re: CCL:relative solvent accessible surface In-Reply-To: <322D9DA6.41C6@rug.ac.be> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 4 Sep 1996, Verschelde Jean-Luc wrote: > > Hi all, > > What software package is able to calculate the relative solvent > accessible surface of proteins ? > > Thanks, > > -- > Verschelde Jean-Luc Dear Jean-Luc, You'll find something interesting browsing the software and the tutorial pages on our web site at http://antas.agraria.uniss.it check the software links and the comp. chem. tutorials. Hope it helps bye Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From buyong@ibmnla.chem.uga.edu Fri Sep 5 15:22:24 1997 Received: from ibmnla.chem.uga.edu for buyong@ibmnla.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id PAA22969; Fri, 5 Sep 1997 15:17:06 -0400 (EDT) From: Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA19178; Fri, 5 Sep 1997 15:16:46 -0400 Date: Fri, 5 Sep 1997 15:16:45 -0400 (EDT) To: "Hr. Dr. S. Shapiro" Cc: chemistry@www.ccl.net Subject: Re: CCL:? re sign of LUMO In-Reply-To: <3.0.3.32.19970904180146.006882d8@highdent> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This situation usually happens in the case of anion. By Kolpman's theorem, it means that the molecule is electron deficient, and the molecule will be more stable if it gains an electron. ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Thu, 4 Sep 1997, Hr. Dr. S. Shapiro wrote: > > > Dear Colleagues; > > Most of the time, when I do a MOPAC calculation, the value of LUMO > turns out to be >0; however, on occasion, I come across a value of LUMO > which is <0. Is there a special physical interpretation for values of LUMO > which are <0, distinct from those values of LUMO which are >0? > > Thanks in advance to all responders. > > Sincerely, > > S. Shapiro > toukie@zui.unizh.zh > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > From buyong@ibmnla.chem.uga.edu Fri Sep 5 16:22:21 1997 Received: from ibmnla.chem.uga.edu for buyong@ibmnla.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id QAA23253; Fri, 5 Sep 1997 16:19:37 -0400 (EDT) From: Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA18755; Fri, 5 Sep 1997 16:19:15 -0400 Date: Fri, 5 Sep 1997 16:19:15 -0400 (EDT) To: "Hr. Dr. S. Shapiro" Cc: chemistry@www.ccl.net Subject: Re: CCL:M:? re sign of LUMO In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII sorry! should be cation. ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Fri, 5 Sep 1997 buyong@ibmnla.chem.uga.edu wrote: > This situation usually happens in the case of anion. > By Kolpman's theorem, it means that the molecule is electron > deficient, and the molecule will be more stable if it gains > an electron. > > ================================================================= > Dr. Buyong Ma buyong@ibmnla.chem.uga.edu > Computational Center for Molecular Structure and Design > Department of Chemistry > University of Georgia > Athens, Georgia 30602 USA Voice (706) 542-2044 > ================================================================= > > > > On Thu, 4 Sep 1997, Hr. Dr. S. Shapiro wrote: > > > > > > > Dear Colleagues; > > > > Most of the time, when I do a MOPAC calculation, the value of LUMO > > turns out to be >0; however, on occasion, I come across a value of LUMO > > which is <0. Is there a special physical interpretation for values of LUMO > > which are <0, distinct from those values of LUMO which are >0? > > > > Thanks in advance to all responders. > > > > Sincerely, > > > > S. Shapiro > > toukie@zui.unizh.zh > > > > > > > > --- > > Administrivia: This message is automatically appended by the mail exploder: > > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > > Web: http://www.ccl.net/chemistry.html > > --- > > > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: buyong@ibmnla.chem.uga.edu > -- Original Sender From: Address: buyong@ibmnla.chem.uga.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From hxt10@caleb.INS.CWRU.Edu Fri Sep 5 17:22:19 1997 Received: from caleb.INS.CWRU.Edu for hxt10@caleb.INS.CWRU.Edu by www.ccl.net (8.8.3/950822.1) id RAA23485; Fri, 5 Sep 1997 17:16:54 -0400 (EDT) Received: (hxt10@localhost) by caleb.INS.CWRU.Edu (8.8.6+cwru/CWRU-2.3-bsdi) id RAA28997; Fri, 5 Sep 1997 17:16:42 -0400 (EDT) (from hxt10) Message-Id: <199709052116.RAA28997@caleb.INS.CWRU.Edu> Date: Fri, 5 Sep 1997 17:16:42 -0400 (EDT) From: hxt10@po.CWRU.Edu (Hui-Hsu Tsai) To: CHEMISTRY@www.ccl.net Subject: vibronic coupling matrix elements Reply-To: hxt10@po.CWRU.Edu (Hui-Hsu Tsai) Hi, CCLers: Is there any program which can calculate vibronic coupling matrix elements? Any reference or suggestion is also welcomed. Gavin Tsai