>From jkl@ccl.net Mon Mar 31 02:50 EST 1997 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id CAA23770; Mon, 31 Mar 1997 02:50:42 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id CAA12336; Mon, 31 Mar 1997 02:50:35 -0500 (EST) From: Jan Labanowski Date: Mon, 31 Mar 1997 02:50:35 -0500 (EST) Message-Id: <199703310750.CAA12336@krakow.ccl.net> To: chminf-l@IUBVM.UCS.INDIANA.EDU, chemweb@ic.ac.uk Subject: CALL FOR ABSTRACTS: ACS Las Vegas Internet Symposium Cc: chemistry@www.ccl.net Dear Netters, Sorry if you see this more than once This is a CALL FOR ABSTRACTS for the Symposium: INTERNET FOR THE PRACTICING CHEMIST to be held at the American Chemical Society Meeting in Las Vegas Sept. 7-11, 1997. The scope of the symposium is quite broad. More information, and ONLINE ACS ABSTRACT FORM READY TO FILL VIA WEB at: http://www.ccl.net/ccl/lasvegas.html The deadline is very short: Apr. 18, 1997, so please act now. Thank you... Jan Labanowski Ohio Supercomputer Center 1224 Kinnear Rd, Columbus, OH 43212 jkl@ccl.net From serge@org.chem.msu.su Mon Mar 31 07:33:00 1997 Received: from org.chem.msu.su for serge@org.chem.msu.su by www.ccl.net (8.8.3/950822.1) id HAA27902; Mon, 31 Mar 1997 07:31:13 -0500 (EST) Received: from org-qsar7.chem.msu.su (org-qsar7.chem.msu.su [158.250.48.104]) by org.chem.msu.su (8.8.5/8.8.5) with ESMTP id QAA14898 for ; Mon, 31 Mar 1997 16:31:06 +0400 (MSD) Message-Id: <199703311231.QAA14898@org.chem.msu.su> From: "Serge A. Pisarev" To: Subject: Summary of GAMESS visualization Date: Mon, 31 Mar 1997 16:31:25 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=KOI8-R Content-Transfer-Encoding: 7bit Dear CCLers! I summarized below the replies on the GAMESS results visualization programs. Most of them run on various UNIX systems: 1.GAMESS package including DenDif, MEPMap, MolPlt, PltOrb and other programs: http://www.msg.ameslab.gov/GAMESS/Graphics/Graphics.html For MolPlt program Mac code is also developed. 2.The MolDen program is available: http://camms1.caos.kun.nl/~schaft/molden/molden.html 3.Laurent Joubert made new version of Molnff (2.0) available at the following address : http://134.157.11.11/Pages/LECA/GP/Laurent/soft.html (two binary files (IBM and SGI) are available) Molnff is a small converter which allows to create SciAn "NFF" files from G94 or GAMESS output files (molecular structures). I thank to all who helped me: ======== Dr Bruno Manunza DISAABA - Environmental Sciences Dept. 07100 SASSARI, ITALY e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it http://antas.agraria.uniss.it ======== Brett Bode Iowa State University 201 Spedding Hall Ames, IA 50011 brett@si.fi.ameslab.gov ======== bianco@lord.colorado.edu | Roberto Bianco phone +(303) 492-3504 | Dept. of Chemistry & Biochemistry fax +(303) 492-5894 | University of Colorado at Boulder ======== Dominik Horinek Institut fuer physikalische und theoretische Chemie Universitaet Regensburg Dominik.Horinek@chemie.uni-regensburg.de ======== Dr. Rudolf Herrmann Institut fuer Organische Chemie und Biochemie der Technischen Universitaet Muenchen Lichtenbergstr. 4 D-85747 Garching Tel. + 49 - 89 - 28913325 Fax + 49 - 89 - 28912727 ========= ********************************************************************* * Stanislaw Kucharski * Tel. +48 71 3202862 * * Institute of Organic and * +48 71 3202426 * * Polymer Technology * * * Wroclaw Technical University * Fax +48 71 3203678 * * ul. Wybrzeze Wyspianskiego 27 * * * 50-370 Wroclaw, Poland * * ********************************************************************* * E-mail: stanley@stan.ch.pwr.wroc.pl * * kucharski@itots.ch.pwr.wroc.pl * ********************************************************************* ======== Rosendo Valero Montero, Department of Physical Chemistry, University of Barcelona e.mail : r.valero@dynamics.qf.ub.es ======== Cezary Czaplevski ======== Hendrik Dau ======== Andrei L. Tchougreeff ======== ******************************************************** * Laurent JOUBERT (PhD student) * * Ecole Nationale Superieure de Chimie de Paris * * Laboratoire d'Electrochimie et de Chimie Analytique * * 11, rue Pierre et Marie Curie * * 75231 PARIS CEDEX 05- FRANCE * * Tel : 00-33-1-44-27-66-94 * * Fax : 00-33-1-44-27-67-50 * * E-Mail : joubert@ext.jussieu.fr * * http://www.enscp.jussieu.fr * ******************************************************** ============================================================================ === ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Serge A. Pisarev, PhD student | email : serge@org.chem.msu.su Department of Chemistry | Moscow State University | Vorobievy Mts., Zip 116899, | Moscow, Russia | vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv From deumens@qtp.ufl.edu Mon Mar 31 11:33:09 1997 Received: from qtp.ufl.edu for deumens@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id LAA29396; Mon, 31 Mar 1997 11:26:52 -0500 (EST) Received: from zwart by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id LAA19997; Mon, 31 Mar 1997 11:19:17 -0500 Date: Mon, 31 Mar 1997 11:19:16 -0500 (EST) From: Erik Deumens Reply-To: Erik Deumens Subject: List of applications To: chemistry@www.ccl.net, softstand@qtp.ufl.edu Cc: members@qtp.ufl.edu, faculty@chem.ufl.edu, faculty@phys.ufl.edu Message-ID: MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: Bux8/XUn8kxHDlWTjdSWxA== X-Mailer: dtmail 1.2.0 CDE Version 1.2_14 SunOS 5.6 sun4u sparc As a result of my query a month ago on this list about the existence of a resource that lists all Computational Chemistry and Physics software, I have received a nice set of pointers to sites all over the world that present such a list. No list is exhaustive, but together they cover a lot. Almost all of them present a brief summary and then a link to the original site. I have created a small page pointing to the site that have the list. It also lists a few sites directly. The URL is http://www.qtp.ufl.edu/softstand.html Please check it out and if you know of any sites or software not on there, send it to me and I will add a link. Thanks for all the replies. Erik +--------------------------------------------------------------------+ | Dr. Erik Deumens | | Director of Computing | | Institute for Theory and Computation | | in Molecular and Materials Sciences | | Department of Chemistry Department of Physics | | | | Quantum Theory Project deumens@qtp.ufl.edu | | Williamson Hall 359 | | University of Florida (352)392-6980 | | Gainesville, Florida 32611-8435 FAX (352)392-8722 | +--------------------------------------------------------------------+ From jlye@tx.ncsu.edu Mon Mar 31 12:01:44 1997 Received: from ds10.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id KAA29235; Mon, 31 Mar 1997 10:54:21 -0500 (EST) Received: by ds10.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA07892; Mon, 31 Mar 1997 10:54:12 -0500 From: "Jason Lye" Message-Id: <9703311054.ZM7890@unity.ncsu.edu> Date: Mon, 31 Mar 1997 10:54:10 -0500 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: RE: Zindo Energy Units Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii For some reason, this message did not post. If you get this message twice, I appologise. Hi Netters, I recently asked how what the energy units were from Zindo, and how to convert them into something more spectroscopically meaningful such as cm-1. Thanks to all who replied. I have appended Ernest Chamot's reply, although others made the following clear: The energy units can be directly converted in the CAChe editor by looking at the Internals (in the EDIT menu.) The energy units from a Zindo CI calculation are already in cm-1. I forgot to mention that there is a very useful website that can interactivly convert between units. Here is the address. Many thanks to Francois Bayard for pointing this out to me... http://www.chemie.fu-berlin.de/chemistry/general/units.html It gives: Units Result hartree = 1.041308e-21 kcal (Zindo gives kcal/mol., whereas this is kcal per molecule) Thanks once again, Jason Lye ________________________________________________________________ Hi Jason, Converting the energy units in ZINDO is straightforward. All the Quantum Mechanical methods like to use "fundamental" units, in this case, Hartrees. One Hartree equals 627.51 kcal. You will notice immediately, that if you multiply the ZINDO numbers by 627.1, however, that you get a very large number that doesn't look anything like a heat of formation. That is because electronic energies are calculated relative to the completely separated electrons and nuclei as the reference state, rather than relative to the elements in their standard state. This doesn't matter if you are looking at differences in energies: just subtract one from the other. I would warn you about the likely accuracy of these energies, however. ZINDO does okay coming up with energy differences between orbitals for calculating UV spectra, but it is too crude to calculate good optimized geometries and corresponding molecular energies. (Some of the best results have been obtained by using DFT to calculate geometries, and then ZINDO to calculate spectra.) In fact, if you try to calculate heats of formation by using a ZINDO optimized geometry and subtracting the energies of a ZINDO optimized molecules of the elements (try something like H2O vs H2 and O2, for instance) you will find errors in heats of formation on the order of 100-200 kcal/mol! I'm not sure which energy differences you are looking for. If you are looking for vertical excitation energies (in effect just the difference between how the electrons are distributed at the same geometry, with the same set of orbitals), then you may be okay, judging by ZINDO's success in predicting UV absorbances. If you want to compare the ground state singlet energy to the energy of the optimized geometry in the triplet state, etc. I don't think ZINDO will give you a usable accuracy. Good luck. EC --- Ernest Chamot Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@chamotlabs.com http://www.chamotlabs.com/cl ---End of forwarded mail from "Ernest Chamot" -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From bruno@antas.agraria.uniss.it Mon Mar 31 13:33:03 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id NAA00258; Mon, 31 Mar 1997 13:22:42 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA025482564; Mon, 31 Mar 1997 20:22:44 +0200 Date: Mon, 31 Mar 1997 19:22:58 +0100 (NFT) From: "Dr. Bruno Manunza" To: castejon@kbw350.chem.yale.edu Cc: chemistry@www.ccl.net Subject: Re: CCL:real memory checking on IBM In-Reply-To: <9703302043.AA18848@kbw350.chem.yale.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 30 Mar 1997 castejon@kbw350.chem.yale.edu wrote: > > Hi everyone. > > I have a simple question. Does anyon know how to check how > much physical memory a computer has by using a unix command. > I have an IBM RS/6000. Iknow how much memory it has but I want > to be able to check it. > > > Thanks in advance. > > Henry. > Dear Henry, try lsdev -h it should work regards 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 jkl@ccl.net Mon Mar 31 12:57 EST 1997 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id MAA09593; Mon, 31 Mar 1997 12:57:19 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id MAA12481; Mon, 31 Mar 1997 12:57:18 -0500 (EST) From: Jan Labanowski Date: Mon, 31 Mar 1997 12:57:18 -0500 (EST) Message-Id: <199703311757.MAA12481@krakow.ccl.net> To: jkl@ccl.net Subject: DGauss basis sets now available on the net Cc: jkl@ccl.net Dear CCL, I want to thank Dr. George Fitzgerald and Oxford Molecular Group (http://www.oxmol.com/) for a very needed contribution to our community, namely, the DGauss basis sets. These contracted gaussian sets were optimized for DFT calculations and include elements up to Xe. They also include the auxilliary fitting uncontracted gaussian sets for these programs which use them. The latest version of the basis sets for DGauss version 4.0 is available from Oxford Molecular ftp servers: in US: ftp://ftp.oxmol.com/pub/UniChem/UniChem_basis in UK ftp://ftp.oxmol.co.uk/pub/UniChem/UniChem_basis I was also given permission to mirror them in CCL archives: http://www.ccl.net/cca/data/basis-sets/DGauss/dgauss-basis.html or you can get there via ftp://www.ccl.net/pub/chemistry/data/basis-sets/DGauss/ There is also an older version (for DGauss 3.0 and older) in the CCL archives (which contains XC auxilliary fitting sets) in the same directory. The perl scripts are provided to convert these basis sets to other formats: For version 3.0: http://www.ccl.net/cca/software/PERL/basis/DG3_to_deMon/dg2dm.html and for version 4.0: http://www.ccl.net/cca/software/PERL/basis/DG4_to_deMon/dgn2dm.html Again, I put a plug for CCL. Please contribute chemistry related material (software, data, overviews, course materials, etc., etc.) to CCL -- I can mirror your files on our Web server, and also have files on the ftp site. Please contact me for more information (and do not be impatient if you need to wait for a few days for an answer -- but I am catching up usually {;-)}. We are still running old site: http://www.ccl.net/chemistry.html but at some point (when the damned things start to work as we want them!!!) we will open our new site: http://www.ccl.net/ Thank you for you attention... Jan Labanowski Ohio Supercomputer Center jkl@ccl.net From genghis@darkwing.uoregon.edu Mon Mar 31 15:33:03 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id OAA00831; Mon, 31 Mar 1997 14:43:44 -0500 (EST) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id LAA27239 for ; Mon, 31 Mar 1997 11:43:39 -0800 (PST) Date: Mon, 31 Mar 1997 11:43:38 -0800 (PST) From: Dale Andrew Braden To: cclpost Subject: Summary: EPR simulation programs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, A few weeks ago I asked about getting software for PC or Unix that would allow me to simulate EPR spectra. I thank all those who replied. I would like to especially thank Joshua Telser for sending me the code for the QPOWA program, which does exactly what I want. Thanks also to Yang Fann, who sent the following list of websites containing downloadable programs, or links to programs: http://endor1.chem.nwu.edu/program.htm http://rlb6000.scs.uiuc.edu http://hippo.niehs.nih.gov/LMB/ Cheers to all, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From bruno@antas.agraria.uniss.it Mon Mar 31 16:33:20 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id QAA01709; Mon, 31 Mar 1997 16:24:24 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA027033471; Mon, 31 Mar 1997 23:24:31 +0200 Date: Mon, 31 Mar 1997 22:24:45 +0100 (NFT) From: "Dr. Bruno Manunza" To: castejon@kbw350.chem.yale.edu, chemistry@www.ccl.net Subject: Re: CCL:real memory checking on IBM-errata- In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 30 Mar 1997 castejon@kbw350.chem.yale.edu wrote: > > Hi everyone. > > I have a simple question. Does anyon know how to check how > much physical memory a computer has by using a unix command. > I have an IBM RS/6000. Iknow how much memory it has but I want > to be able to check it. > > Dear Henry, sorry for my previous misleading message, and let me apologize for this errata The right answer is: lsdev -C -c memory 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 > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: bruno@antas.agraria.uniss.it > -- Original Sender From: Address: bruno@antas.agraria.uniss.it > 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 > >