From walt@panix.com Fri Jan 24 02:18:22 1997 Received: from panix3.panix.com for walt@panix.com by www.ccl.net (8.8.3/950822.1) id BAA05324; Fri, 24 Jan 1997 01:53:32 -0500 (EST) Received: from localhost (walt@localhost) by panix3.panix.com (8.8.4/8.7/PanixU1.3) with SMTP id BAA27738; Fri, 24 Jan 1997 01:53:36 -0500 (EST) Date: Fri, 24 Jan 1997 01:53:35 -0500 (EST) From: Walter Polkosnik To: Gabriel Berriz cc: chemistry@www.ccl.net Subject: Re: CCL:Running Quanta remotely (Was: Quanta on AlphaStation clones?) In-Reply-To: <9701232223.AA26909@chasma.harvard.edu> Message-ID: Errors-To: walt@panix.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 23 Jan 1997, Gabriel Berriz wrote: > > > > [This is a follow-up to an earlier question of mine (quoted below, for > reference)...] > > Another option that has come up is to consolidate all our CPU power on > a single server, and to use NCD X-terminals as consoles on people's > desks. Does anyone know if it is possible to view and interact with > Quanta (which is running on the server) remotely through an NCD > X-terminal? Of course, this is the whole point of X-windows. I have run Quanta in essentially this manner. You may want to worry about speed of the net connections between the server and X-terminals (graphics updating can be slow depending on the network). -- Walter Polkosnik walt@panix.com Physics Department http://www.physics.qc.edu/~walt Queens College, City University of New York (718)-997-3364 voice Credo quia absurdum est. (718)-997-3349 fax From ep7@dent.okayama-u.ac.jp Wed Jan 22 01:17:58 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id AAA11210; Wed, 22 Jan 1997 00:40:24 -0500 (EST) From: Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id OAA25133 for ; Wed, 22 Jan 1997 14:41:18 +0900 (JST) Message-Id: <199701220541.OAA25133@deews1.dent.okayama-u.ac.jp> Date: Wed, 22 Jan 1997 14:42:28 +0900 To: CHEMISTRY@www.ccl.net X-Sender: ep7@dent.okayama-u.ac.jp (Unverified) Subject: CCL:Charge MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) In Mulliken population analysis and Natural population analysis, the charges of the carbons are less negative in CH3NH3+ --> (CH3)2NH2+ --> (CH3)3NH+ --> (CH3)4N+. The tendency to change of charges of carbons in CHELP, CHELPG, and Merz and Kollman is the reverse of that tendency. Which tendency is correct ? Please explain me the reason for the tendencies. I will summarize the answers for these questions. Thank you. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp From ccl@www.ccl.net Wed Jan 22 15:29:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA24273; Wed, 22 Jan 1997 15:04:27 -0500 (EST) Received: from gatekeeper.eastman.com for bewilson@eastman.com by bedrock.ccl.net (8.8.3/950822.1) id PAA26894; Wed, 22 Jan 1997 15:04:24 -0500 (EST) Received: by gatekeeper.eastman.com; id PAA12125; Wed, 22 Jan 1997 15:13:52 -0500 (EST) Received: from emngw1.eastman.com(164.89.254.2) by gatekeeper.eastman.com via smap (3.2) id xma012090; Wed, 22 Jan 97 15:13:39 -0500 Received: from ntb150.kpt.emn.com by eastman.com with SMTP id AA14298 (5.67b/IDA-1.5 for ); Wed, 22 Jan 1997 15:02:07 -0500 Received: by ntb150.kpt.emn.com with SMTP (Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5) id <01BC0875.5FFA8260@ntb150.kpt.emn.com>; Wed, 22 Jan 1997 15:03:07 -0500 Message-Id: From: "Wilson, Bruce" To: "'chemistry@ccl.net'" Subject: Need references on term symbols Date: Wed, 22 Jan 1997 15:02:23 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Back in times past, I learned something about all of the term/ symmetry symbols and such for describing the various electronic states of a material. I'm in a position now where I need to (re)learn that stuff (and not forget it right after the test). Specifically, I'm looking at things like the 2A1 states, 3A'', 2(Pi), and so forth. With apologies to Jim Harrison, who taught me this stuff once, does anyone have good references to books/tutorials on the subject? I will, of course, summarize to the list. Thanks. ================================================================= Bruce E. Wilson (bewilson@eastman.com) Chemical Information Services, B-150B, Lincoln Street Eastman Chemical Company Kingsport, TN 37662-5150 Voice: (423) 229-8886 FAX: (423) 229-6114 "Opinions are mine, but available free of charge." From ccl@www.ccl.net Thu Jan 23 14:30:49 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id NAA01075; Thu, 23 Jan 1997 13:53:30 -0500 (EST) Received: from schiele for MAILER-DAEMON@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id NAA03158; Thu, 23 Jan 1997 13:53:28 -0500 (EST) Received: by schiele (950911.SGI.8.6.12.PATCH825/940406.SGI.AUTO) for chemistry@ccl.net id TAA06857; Thu, 23 Jan 1997 19:53:20 +0100 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9701231953.ZM6855@eros.ccc.uni-erlangen.de> Date: Thu, 23 Jan 1997 19:53:17 +0100 Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@ccl.net Subject: Workshop Announcement Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit This is an announcement for an interdisciplinary workshop titled Multimedia in Science It will be held in Wuerzburg, Germany, in March 1997 and most lectures are in German. For those who are interested in participating, here is the full announcement: -------------------------------------------------------------------------- Ankuendigung des 3. gemeinsamen IuK-Workshops der vier Fachgesellschaften DMV, DPG, GDCh und GI in Assoziation mit der DGfE und der DGS in Wuerzburg, 3-5. Maerz 1997 ----------------------------------------------------------- Nach den erfolgreichen Workshops der vergangenen zwei Jahre ("Neue Wege der wissenschaftlichen Information und Kommunikation", Berlin 1995, und "Neue Medien in den Wissenschaften", Muenchen 1996) veranstalten die im Rahmen einer Kooperationsvereinbarung als IuK-Kommission (Information und Kommunikation) zusammengeschlossenen Fachgesellschaften ihren dritten gemeinsamen Workshop mit dem diesjaehrigen Thema ******************************** Multimedia in den Wissenschaften ******************************** 1997 liegt die Durchfuehrung der Tagung in den Haenden der GDCh. -------------------------------------------------------------------- Unter der URL http://schiele.organik.uni-erlangen.de/cic/IuK97/ liegen Webseiten mit weiteren Informationen und dem vorlaeufigen Programm auf. Bei Interesse an der Teilnahme melden Sie sich bitte baldmoeglichst bei der GDCh-Geschaeftsstelle an. Alles weitere auf der Eingangsseite. Kurzvortraege (15 min) oder Poster ueber interessante Multimedia-Projekte in der Wissenschaft koennen noch angenommen werden. Wenn Sie Interesse an einer Praesentation haben, wenden Sie sich bitte an W. D. Ihlenfeldt (wdi@torvs.ccc.uni-erlangen.de) -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu From ccl@www.ccl.net Thu Jan 23 21:18:21 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA04112; Thu, 23 Jan 1997 20:38:54 -0500 (EST) Received: from MOLENG.UCSC.EDU for wipke@SECS.UCSC.EDU by bedrock.ccl.net (8.8.3/950822.1) id UAA16043; Thu, 23 Jan 1997 20:38:52 -0500 (EST) Received: by SECS.UCSC.EDU (MX V3.1C) id 5723; Thu, 23 Jan 1997 17:37:48 PST Date: Thu, 23 Jan 1997 17:37:10 PST From: "W. Todd Wipke" To: chemistry@ccl.net Message-ID: <009AECDC.864FDE05.5723@SECS.UCSC.EDU> Subject: Summer Undergraduate research in Computational Chemistry Fellowships for undergraduates that will complete their junior year by this June, are US citizens or "resident aliens", and are interested in a research career in chemistry or biochemistry, 10 weeks, stipend $3000 Application forms are available by sending email to fileserv@secs.ucsc.edu and in the BODY of the message put only two words SEND SURF Deadline for return of applications is 15 February. This is an NSF REU sponsored program. Details also available via www.chemistry.ucsc.edu. -Todd Wipke SURF Director (13 years and counting...) Molecular Engineering Laboratory University of California Santa Cruz, CA 95064 wipke@chemistry.ucsc.edu From rothw@uni-duesseldorf.de Fri Jan 24 03:21:54 1997 Received: from sirene.rz.uni-duesseldorf.de for rothw@uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id CAA05844; Fri, 24 Jan 1997 02:47:23 -0500 (EST) Received: from sunserver1.rz.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP) id <03103-0@sirene.rz.uni-duesseldorf.de>; Fri, 24 Jan 1997 08:46:50 +0000 Sender: rothw@rz.uni-duesseldorf.de Message-ID: <32E868E7.5B6@uni-duesseldorf.de> Date: Fri, 24 Jan 1997 08:46:47 +0100 From: Wolfgang Roth Organization: Heinrich-Heine-University, Phys. Chem. I X-Mailer: Mozilla 2.02 (X11; I; SunOS 5.5 sun4d) MIME-Version: 1.0 To: Frank Schouren CC: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:Probl. with CASSCF: Where are the CSF's? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit >the output file of my GAUSSIAN94 CASSCF(10,9)-calculation on diatomics >tells me, that there are 5290 configuration state functions, but it does >not show them in detail. Instead it says: >"NOTE: configs are not shown in a direct CI Matel calc, unless iop(43) >eq 2" This mean that you'll have to include IOp(5/43=2) to your G94 input file. The output of all configurations will be about 1 MB!. Wolfgang Roth =W=R====================W=o=l=f=g=a=n=g==R=o=t=h= Heinrich-Heine-Universitaet Krabbenburg 29 Physikalische Chemie I "Boverhaus" 40225 Duesseldorf 40723 Hilden Germany =http://www-public.rz.uni-duesseldorf.de/~rothw/= From Craig.Wilson@Bristol.ac.uk Fri Jan 24 07:18:31 1997 Received: from dira.bris.ac.uk for Craig.Wilson@Bristol.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA07412; Fri, 24 Jan 1997 06:25:26 -0500 (EST) Received: from zeus.bris.ac.uk by dira.bris.ac.uk with SMTP (PP); Fri, 24 Jan 1997 11:23:59 +0000 Received: (from chcw@localhost) by zeus.bris.ac.uk (8.8.5/8.8.4) id LAA16028; Fri, 24 Jan 1997 11:21:04 GMT Message-Id: <199701241121.LAA16028@zeus.bris.ac.uk> Subject: Re: CCL:G:Probl. with CASSCF: Where are the CSF's? To: F.Schouren@Uni-Koeln.DE (Frank Schouren) Date: Fri, 24 Jan 1997 11:21:04 +0000 (GMT) Cc: CHEMISTRY@www.ccl.net In-Reply-To: from "Frank Schouren" at Jan 23, 97 03:49:04 pm FROM: Craig Wilson X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello, In reply to message from F.Schouren@Uni-Koeln.DE (Frank Schouren) > > > Dear CCLers, > > the output file of my GAUSSIAN94 CASSCF(10,9)-calculation on diatomics > tells me, that there are 5290 configuration state functions, but it does > not show them in detail. Instead it says: > > "NOTE: configs are not shown in a direct CI Matel calc, unless iop(43) > eq 2" > > I think, that i've got to change the route section of the job, but i > don't know how to do it. Thanks in advance for your help. > To print the configs, simply add the following keyword to your route section: IOP(4/43=2) This sets the option required. Regards, Craig Wilson -- ****************************************************************************** Dr Craig Wilson (Research Assistant) E-Mail: Craig.Wilson@bristol.ac.uk School of Chemistry, University of Bristol Phone: (0117) 928 9000 ext. 4711 BRISTOL, UK. BS8 1TS ******************************************************************************* From gabri@iris.chimfarm.unipg.it Fri Jan 24 08:18:31 1997 Received: from iris.chimfarm.unipg.it for gabri@iris.chimfarm.unipg.it by www.ccl.net (8.8.3/950822.1) id HAA07903; Fri, 24 Jan 1997 07:42:22 -0500 (EST) Received: by iris.chimfarm.unipg.it (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id GAA20841; Fri, 24 Jan 1997 06:33:39 -0800 From: "Gabriele Costantino" Message-Id: <9701240633.ZM20839@iris.chimfarm.unipg.it> Date: Fri, 24 Jan 1997 06:33:29 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: CCL:How to implement new parameters in MOPAC 6.0 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi CCL friends: just a simple question. I would like to add a new element to Mopac 6.0 (i.e Fe or Rh). I have modified the block.f routine by adding the new PM3 parameter definition (USS, USP....). When tested on a simple compound, however, the program stops with the message "DATA ARE NOT AVAILABLE FOR ELEMENT ...". The same thing happens if the EXTERNAL keyword is added to force the program to read an external parameter files. Any suggestion will be welcome Thanks Renato Rovito Undegraduate student Universita' di Perugia (Italy) From jo@leon.aci.uni-heidelberg.de Fri Jan 24 09:18:31 1997 Received: from relay.urz.uni-heidelberg.de for jo@leon.aci.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id IAA08161; Fri, 24 Jan 1997 08:25:17 -0500 (EST) Received: from sun0.urz.uni-heidelberg.de (sun0.urz.uni-heidelberg.de [129.206.100.126]) by relay.urz.uni-heidelberg.de (8.7.6/8.7.4) with SMTP id OAA06809 for ; Fri, 24 Jan 1997 14:24:51 +0100 (MET) Received: from relay.urz.uni-heidelberg.de by sun0.urz.uni-heidelberg.de (SMI-8.6/SMI-SVR4) id OAA01652; Fri, 24 Jan 1997 14:24:50 +0100 Received: from leon.aci.uni-heidelberg.de (leon.aci.uni-heidelberg.de [129.206.250.144]) by relay.urz.uni-heidelberg.de (8.7.6/8.7.4) with SMTP id OAA06802 for <@sun0.urz.uni-heidelberg.de:CHEMISTRY@www.ccl.net>; Fri, 24 Jan 1997 14:24:49 +0100 (MET) Received: by leon.aci.uni-heidelberg.de (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id OAA04156; Fri, 24 Jan 1997 14:29:42 +0100 From: "serge" Message-Id: <9701241429.ZM4154@leon.aci.uni-heidelberg.de> Date: Fri, 24 Jan 1997 14:29:42 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: consistent force field Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, I'm looking for papers dealing with parameter optimisations on the basis of the consistent force field method (Lifson/Warshel J.Chem. Physics, 49, 11, 5118, 1968). Especially I'm interested in force field parameterisations for the modelling of organometallic compounds and in optimisations using the mm2/mm2* force field. Could anyone give me some hints? Thanks Johannes -- ________________________________________________________________________________ Johannes Hunger fon +49-6221-548634 Anorganisch-Chemisches Institut fax +49-6221-565707 Universitaet Heidelberg e-mail: jo@indi.aci.uni-heidelberg.de Im Neuenheimer Feld 270 69120 Heidelberg Germany ________________________________________________________________________________ From berriz@chasma.harvard.edu Fri Jan 24 10:18:32 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id JAA08714; Fri, 24 Jan 1997 09:45:59 -0500 (EST) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA11645; Fri, 24 Jan 1997 09:46:21 -0500 Date: Fri, 24 Jan 1997 09:46:21 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9701241446.AA11645@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: Quanta, Alphas & Xterms (Was: "Running Quanta remotely" & "Quanta on AlphaStation clones?") In my last post there was a very bad typo: >After the letters from MSI, my conclusion at this point is that >planning a computer setup around the possibility of using Quanta96 >would be very unwise... should be >After the letters from MSI, my conclusion at this point is that >planning a computer setup around the possibility of using Quanta96 >remotely would be very unwise... ^^^^^^^^ My sincere apologies for this error. Gabriel Berriz berriz@chasma.harvard.edu Department of Chemistry and Chemical Biology Harvard University From luca@lcfs.chim.unifi.it Fri Jan 24 10:57:11 1997 Received: from cesit1.unifi.it for luca@lcfs.chim.unifi.it by www.ccl.net (8.8.3/950822.1) id JAA08542; Fri, 24 Jan 1997 09:22:37 -0500 (EST) Received: from uranium (193.52.207.118) by CESIT1.UNIFI.IT (PMDF V5.0-4 #3688) id <01IELFSXDBIO000QEV@CESIT1.UNIFI.IT> for chemistry@www.ccl.net; Fri, 24 Jan 1997 14:57:06 +0100 (MET) Date: Fri, 24 Jan 1997 15:01:59 +0100 From: Luca Pedocchi Subject: core ionization potentials Sender: root@CESIT1.UNIFI.IT To: chemistry@www.ccl.net Message-id: <32E8C0D7.56666AD4@lcfs.chim.unifi.it> Organization: Department of Chemistry MIME-version: 1.0 X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.0 i586) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear CCL members, here is my question. I'm new to gaussian code in general and gaussian94 in particular: is there a way to ionize core orbitals, let say for instance C 1s from CO? I tried the option guess=alter but it does not seem to work. Any hint? Best regards Luca -- Dr. Luca Pedocchi Laboratorio di Chimica Fisica delle Interfasi via Cavour, 82 - 50129 Firenze - ITALY http://lcfs.chim.unifi.it/solid/pedocchi e-mail luca@lcfs.chim.unifi.it phone +39-55-2757793 fax +39-55-219802 Non esistono uomini cattivi, se sono cucinati bene (Stefano Benni) From topper@cooper.edu Fri Jan 24 11:18:40 1997 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.8.3/950822.1) id KAA09361; Fri, 24 Jan 1997 10:58:36 -0500 (EST) Received: from zeus.cooper.edu by magnum.cooper.edu with SMTP id AA00832 (5.65c/IDA-1.4.4 for ); Fri, 24 Jan 1997 10:58:58 -0500 Received: by zeus.cooper.edu id AA08606 (5.67b/IDA-1.5); Fri, 24 Jan 1997 10:55:26 -0500 From: TOPPER ROBERT Message-Id: <199701241555.AA08606@zeus.cooper.edu> Subject: Re: CCL:fortran ising models To: g-recht@chem.nwu.edu (Gregory Rechtsteiner) Date: Fri, 24 Jan 1997 10:55:25 -0500 (EST) Cc: CHEMISTRY@www.ccl.net In-Reply-To: <9701232218.AA27550@mercury.chem.nwu.edu> from "Gregory Rechtsteiner" at Jan 23, 97 04:18:30 pm X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi all - in response to the note below: > I was wondering if anyone has any fortran > code for simulating one-dimensional > (1x10) Ising and/or two-dimensional Ising > models (via Monte Carlo method). > I have located plenty of books > offering suggestions for computer programs, > but no detailed code. > > Thank you for your help, > > Greg Rechtsteiner > grechtst@pepvax.pepperdine.edu > Greg, if you look at the Molecular Monte Carlo Page, at http://www.cooper.edu/engineering/chemechem/monte.html you will see, in the section entitled "Software and Numerical Tools for the Discriminating Monte Carlo Practitioner" a link to the "XToys" package. That package includes a 2D Ising simulator. UNIX/XWindows is required. The link is http://penguin.phy.bnl.gov/www/xtoys/ There are also some other interesting programs there. You could also consult the text "Statistical Mechanics and Thermodynamics" by Claude Gerrod (Oxford Univ. Press, 1995). It comes with software for 1D Monte Carlo simulations (Mac and PC versions). Hope this helps Robert Topper ******************************************************************************** Robert Q. Topper, Chemistry Dept. email: topper@cooper.edu The Cooper Union phone: (212) 353-4378 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU http://www.cooper.edu/engineering/chemechem/depts_info/topper.html Molecular Monte Carlo = http://www.cooper.edu/engineering/chemechem/monte.html ******************************************************************************** The Cooper Union, established by Peter Cooper in 1859, is a private engineering/ architecture/art college where all students receive full scholarships. ******************************************************************************** From berriz@chasma.harvard.edu Fri Jan 24 11:23:53 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id JAA08658; Fri, 24 Jan 1997 09:39:40 -0500 (EST) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA24925; Fri, 24 Jan 1997 09:39:55 -0500 Date: Fri, 24 Jan 1997 09:39:55 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9701241439.AA24925@chasma.harvard.edu> To: chemistry@www.ccl.net In-Reply-To: (message from Walter Polkosnik on Fri, 24 Jan 1997 01:53:35 -0500 (EST)) Subject: Quanta, Alphas & Xterms (Was: "Running Quanta remotely" & "Quanta on AlphaStation clones?") First, on Quanta and X-terms: Date: Fri, 24 Jan 1997 01:53:35 -0500 (EST) From: Walter Polkosnik On Thu, 23 Jan 1997, Gabriel Berriz wrote: > Another option that has come up is to consolidate all our CPU power on > a single server, and to use NCD X-terminals as consoles on people's > desks. Does anyone know if it is possible to view and interact with > Quanta (which is running on the server) remotely through an NCD > X-terminal? Of course, this is the whole point of X-windows. I have run Quanta in essentially this manner. You may want to worry about speed of the net connections between the server and X-terminals (graphics updating can be slow depending on the network). This sure is a confusing issue. I recall hearing before something like what you write here, and I have had some e-mail responses along the same lines as yours, but below are a couple excerpts from e-mail sent to me by two different MSI folks in response to this CCL query: As far as running Quanta remotely, this can *not* be done using X emulation. We had, at some time in the past, done some work running Quanta with DGL, and the core visualization seemed to run fine, but it was quite slow, and there were difficulties with a lot of the more expert functions. ...QUANTA will not work over X, it requires local graphics hardware. (The reason I mentioned NCD in my query is that they have a high-end graphics-oriented line (HMX), which supports OpenGL, and that I was hoping would be able to handle Quanta.) After the letters from MSI, my conclusion at this point is that planning a computer setup around the possibility of using Quanta96 would be very unwise. (If anybody has had better luck with remotely run *Quanta96* than the above would suggest, please pipe in.) Now, on Quanta and Alphas, by same two MSI people: We (MSI) dropped our support of Quanta on the Digital Alpha some time ago. Older versions of Quanta ran fine, but the latest release, Quanta96 has not been ported, nor (obviously) tested. ...We did support DEC Alpha workstations until recently, but they have been dropped. Bottom line, no Alphas either. I'm struck by Quanta's "pickiness" (as one of my e-mail responders put it). I tend to associate this narrow hardware dependance with the personal computer world; it seems to me extraordinary (not to say archaic) by Unix world standards. I guess I'm an idealist... Quanta's (and in general MSI's) predominance in this market means that every computational chemistry and structural biology lab will have to have, at the very least, one or a few dedicated "Quanta boxes" around (i.e. good-bye to a simple, homogeneous xterms+server configuration), or, at the other end, a computer configuration planned around Quanta. (Though this pessimistic view may only reflects my provincialism.) For labs that use Quanta heavily, and have no other conflicting requirement, the latter course may make most sense; for our lab, whose Quanta use is a minute fraction of total CPU load, this course would be a case of the tail wagging the dog. Of course, our lab will continue to use Quanta, there's no doubt about this, but I personally (thinking/dreaming about my future lab here) would be very interested in learning about credible alternatives to Quanta for Unix that are a) more portable across hardware platforms and/or b) capable to run well over a (reasonably fast local) network. This is because a) as a consumer, it makes sense for me to reward with my business those software companies that are committed to the principle of maximum portability, and thus will be less likely to force my hand at the time of choosing my hardware; and b) for an academic computational chemistry lab (which tend to be managed by graduate students who'd rather be graduating), a configuration consisting of X-terms attached over a fast local network to two powerful servers (for minimal redundancy) is the simplest, cheapest, most commonsensical one. Quanta appears to go against both these considerations. If credible alternative to Quanta as described above does not exist, well, to all those computational chemistry Ph.D. candidates unenthusiastic about an academic future, voila a niche. Many, many thanks to all those who responded to my queries. I hope the above information, and (very biased) opinions are useful to those considering computer hardware purchases in the near future. Gabriel Berriz From chpajt@bath.ac.uk Fri Jan 24 13:18:35 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id NAA10439; Fri, 24 Jan 1997 13:08:58 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Fri, 24 Jan 1997 14:38:41 +0000 Date: Fri, 24 Jan 1997 14:38:31 +0000 (GMT) From: A J Turner To: ep7 cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:CCL:Charge In-Reply-To: <199701220541.OAA25133@deews1.dent.okayama-u.ac.jp> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! How can one trend or the other be 'correct'? It has to be correct with respect to some other observable feature as point charge distribution is non-physical. Thus - either is correct in its own terms. Best wishes Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From hinsen@lmspc2.ibs.fr Fri Jan 24 13:27:54 1997 Received: from ibs.ibs.fr for hinsen@lmspc2.ibs.fr by www.ccl.net (8.8.3/950822.1) id NAA10487; Fri, 24 Jan 1997 13:15:44 -0500 (EST) Received: from lmspc2.ibs.fr (hinsen@lmspc2.ibs.fr [192.134.36.142]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id TAA26166; Fri, 24 Jan 1997 19:16:35 +0100 Received: (from hinsen@localhost) by lmspc2.ibs.fr (8.8.5/8.8.5) id TAA18572; Fri, 24 Jan 1997 19:13:53 +0100 Date: Fri, 24 Jan 1997 19:13:53 +0100 Message-Id: <199701241813.TAA18572@lmspc2.ibs.fr> From: Konrad Hinsen To: berriz@chasma.harvard.edu CC: chemistry@www.ccl.net In-reply-to: <9701241439.AA24925@chasma.harvard.edu> (berriz@chasma.harvard.edu) Subject: Re: CCL:Quanta, Alphas & Xterms (Was: "Running Quanta remotely" & "Quanta on AlphaStation clones?") > it). I tend to associate this narrow hardware dependance with the > personal computer world; it seems to me extraordinary (not to say > archaic) by Unix world standards. I guess I'm an idealist... Writing portable graphics applications used to be a nightmare, and even today it remains difficult. Before OpenGL (which isn't that old) there was no 3d graphics library which could pretend to be powerful enough and universal. And even OpenGL is not generally usable via X terminals. I guess we'll have to wait a few more years before remote (and efficient!) use of 3d graphics programs becomes standard. Right now the most reasonable option would be to provide each program in two versions: one using optimized OpenGL for local graphics hardware, and one using Mesa for remote use. That's for example the approach used by VRweb (a free VRML viewer). I find the lack of Alpha support more surprising, given the popularity of Alphas today. But it is not untypical for commercial Unix software to be available on selected systems only. Keeping several ports up to date and providing support for it is, after all, an expensive task. Having a clear market dominance makes the decision to limit systems even easier. In fact, this is one of the main arguments for free software in the sense of the FSF: anyone is free to port such programs to any hardware, so it has a good chance of happening. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From haney@netcom.com Fri Jan 24 14:18:35 1997 Received: from netcom15.netcom.com for haney@netcom.com by www.ccl.net (8.8.3/950822.1) id NAA12443; Fri, 24 Jan 1997 13:53:01 -0500 (EST) Received: (from haney@localhost) by netcom15.netcom.com (8.6.13/Netcom) id KAA18437; Fri, 24 Jan 1997 10:52:57 -0800 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199701241852.KAA18437@netcom15.netcom.com> Subject: AMBER DNA parameters to CHARMM (fwd) To: CHEMISTRY@www.ccl.net Date: Fri, 24 Jan 1997 10:52:57 -0800 (PST) Reply-To: haney@hbond.com X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dynamics and forcefield experts: I would like to ask the CCL group this same question that was posted on the CHARMM BBS by Donovan Chin (dnc@moldyn.com). I know that AMBER params can be used with DISCOVER, SYBYL and HYPERCHEM, and I have hear that they can be used with XPLOR. Do they exist for CHARMM (and what other settings are necessary)? And does anyone know of a comparison of running AMBER versus AMBER params in these various other codes? Thanks. > I would like to know if anyone has any experience with, or knowledge > about, using AMBER parameters for DNA in CHARMM(m)? I am aware of the > AMBER parameters supplied by MSI for use in CHARMm; they are old, and i am > not sure under what conditions they are valid. -- #*#*#*#*#* ADDRESS CHANGE ADDRESS CHANGE *#*#*#*#*#*# ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 206-232-1401 * * 4212 93rd Ave SE * * Mercer Island, WA 98040 Fax - 206-236-5268 * * * ************** Email - haney@hbond.com *************** From michael_wrinn@ccm.jf.intel.com Fri Jan 24 15:20:07 1997 Received: from atropos.jf.intel.com for michael_wrinn@ccm.jf.intel.com by www.ccl.net (8.8.3/950822.1) id PAA21339; Fri, 24 Jan 1997 15:05:14 -0500 (EST) Received: from mwrinn-desk (mwrinn-desk.jf.intel.com [134.134.165.230]) by atropos.jf.intel.com (8.8.4/8.7.3) with SMTP id MAA11126 for ; Fri, 24 Jan 1997 12:08:11 -0800 (PST) Message-ID: <32E9162F.4E26@ccm.jf.intel.com> Date: Fri, 24 Jan 1997 12:06:07 -0800 From: Michael Wrinn X-Mailer: Mozilla 3.0 (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: parallel linear algebra (BLAS) library available for Intel processors Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Version 2.0 of the Math Kernel Library for Pentium and Pentium Pro processors is now available (free) - for downloading at: http://developer.intel.com/design/perftool/perflibst/mkl/index.htm New for this release are thread-safe BLAS routines, cache-tuned BLAS3 (eg 100-150 Mflop for DGEMM on PPro), and parallel BLAS3 (eg 400-600 Mflop for DGEMM on 4x PPro systems). The library also includes FFT, test routines, and documentation. Michael Wrinn Workstation Technology Lab Intel From haney@netcom.com Fri Jan 24 15:38:35 1997 Received: from netcom15.netcom.com for haney@netcom.com by www.ccl.net (8.8.3/950822.1) id OAA18902; Fri, 24 Jan 1997 14:19:40 -0500 (EST) Received: (from haney@localhost) by netcom15.netcom.com (8.6.13/Netcom) id LAA20574; Fri, 24 Jan 1997 11:19:42 -0800 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199701241919.LAA20574@netcom15.netcom.com> Subject: CCL:Running Quanta remotely (Was: Quanta on AlphaStation clones?) (fwd) To: CHEMISTRY@www.ccl.net Date: Fri, 24 Jan 1997 11:19:42 -0800 (PST) Reply-To: haney@hbond.com X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > > Another option that has come up is to consolidate all our CPU power on > > a single server, and to use NCD X-terminals as consoles on people's > > desks. Does anyone know if it is possible to view and interact with > > Quanta (which is running on the server) remotely through an NCD > > X-terminal? > > Of course, this is the whole point of X-windows. I have run Quanta in > essentially this manner. You may want to worry about speed of the net > connections between the server and X-terminals (graphics updating can be > slow depending on the network). I don't think this works unless you are running on a DGL machine thru X. If you try this from a PC (no DGL) then you get lots of DGL errors. Perhaps this is not the case with the Alpha version of Quanta. -- #*#*#*#*#* ADDRESS CHANGE ADDRESS CHANGE *#*#*#*#*#*#*#*# ************** David N. Haney, Ph.D. ******************** * Haney Associates Phone - 206-232-1401 * * 4212 93rd Ave SE FAX - 206-236-5268 * * Mercer Island, WA 98040 Email - haney@hbond.com * * haney@netcom.com * ************** http://www.hbond.com/ ******************** From WILLSD@conrad.appstate.edu Fri Jan 24 16:18:37 1997 Received: from listserv.appstate.edu for WILLSD@conrad.appstate.edu by www.ccl.net (8.8.3/950822.1) id PAA21493; Fri, 24 Jan 1997 15:33:00 -0500 (EST) Received: from spd3.appstate.edu (spd3.appstate.edu [152.10.1.29]) by listserv.appstate.edu (8.8.3/8.8.3) with ESMTP id PAA10262; Fri, 24 Jan 1997 15:32:52 -0500 Received: from conrad.appstate.edu by conrad.appstate.edu (PMDF V5.1-6 #18288) id <01IELH24KKJKANBJY8@conrad.appstate.edu>; Fri, 24 Jan 1997 15:32:39 EST Date: Fri, 24 Jan 1997 15:32:38 -0500 (EST) From: willsd@conrad.appstate.edu Subject: Re: CCL:G:core ionization potentials In-reply-to: <32E8C0D7.56666AD4@lcfs.chim.unifi.it> To: Luca Pedocchi Cc: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII On Fri, 24 Jan 1997, Luca Pedocchi wrote: > Dear CCL members, here is my question. I'm new to gaussian code in > general and gaussian94 in particular: is there a way to ionize core > orbitals, let say for instance C 1s from CO? I tried the option > guess=alter but it does not seem to work. Any hint? > Best regards > Luca > -- > Dr. Luca Pedocchi > Laboratorio di Chimica Fisica delle Interfasi > via Cavour, 82 - 50129 Firenze - ITALY > > http://lcfs.chim.unifi.it/solid/pedocchi > e-mail luca@lcfs.chim.unifi.it > > phone +39-55-2757793 > fax +39-55-219802 > > Non esistono uomini cattivi, se sono cucinati bene > (Stefano Benni) > My guess is that this goal, while quite interesting, is probably hopeless. Most of the current crop of electronic structure methods (HF, DFT, semi-empirical...) are based on ground state theories. There are some more or less awful methods for low energy excited states (CIS, ZINDO...), but I would think that a carbon 1s hole in CO will have an energy so high into the ionization continuum that none of these methods will do any good. (After all, the Auger spectrum of CO is known.....) Steve Williams ASU Boone, NC 28608 USA From val@acdlabs.com Fri Jan 24 16:36:52 1997 Received: from toronto.acdlabs.com for val@acdlabs.com by www.ccl.net (8.8.3/950822.1) id PAA21619; Fri, 24 Jan 1997 15:50:26 -0500 (EST) Received: from val (val.acdlabs.com [207.176.233.28]) by toronto.acdlabs.com (8.8.4/8.7.3) with ESMTP id PAA11427 for ; Fri, 24 Jan 1997 15:50:25 -0500 (EST) Message-Id: <199701242050.PAA11427@toronto.acdlabs.com> From: "Val Kulkov" To: Subject: Java-based property prediction beta site just opened at www.acdlabs.com Date: Fri, 24 Jan 1997 15:47:17 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers, ACD/Labs has just opened for public access its new Web-based chemical property prediction beta site, ACD Interactive Lab (TM). Although it will be going commercial in the near future, all property predictions are now free until the release of the final version of Interactive Lab (TM). No matter what kind of computer hardware you have, you can get predictions for your structures as long as you are using Netscape Navigator 3.0. Here is a list of predictions that can be obtained at this time: - HNMR - CNMR - IUPAC Name - LogP - Boiling Point - Enthalpy of Vaporization - Vapor Pressure - Search pKa database You may find it at http://www.acdlabs.com/activelab/. PLEASE NOTE: to work with Interactive Lab (TM), you MUST have Netscape Navigator 3.0 or later. Also, Javascript and Java must be enabled. Windows 3.1 users must get Netscape Navigator 3.01 that supports Java applets. We are working on a separate edition of Interactive Lab for MS Internet Explorer. It will be available at a later time. For discussion of this new technology, we have opened an Internet newsgroup at news://news.acdlabs.com/acd.activelab. Please feel free to visit and to express your opinion there. Val -- ************************************************************** Val Kulkov Advanced Chemistry Development, Inc. val@acdlabs.com Phone +1(416)368-3435 Fax +1(416)368-5596 From COMBA@akcomba.oci.uni-heidelberg.de Fri Jan 24 18:18:37 1997 Received: from modem.urz.uni-heidelberg.de for COMBA@akcomba.oci.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id RAA22083; Fri, 24 Jan 1997 17:28:57 -0500 (EST) Received: from akcomba.oci.uni-heidelberg.de by modem.urz.uni-heidelberg.de with SMTP id AA16063 (5.67b8/IDA-1.5 for ); Fri, 24 Jan 1997 23:28:58 +0100 Received: from ACI-SV1/MAILQUEUE by akcomba.oci.uni-heidelberg.de (Mercury 1.11); Fri, 24 Jan 97 23:20:18 CET Received: from MAILQUEUE by ACI-SV1 (Mercury 1.11); Fri, 24 Jan 97 23:20:13 CET From: "Peter Comba" Organization: Anorg.-Chem. Institut HD, AK Comba To: CHEMISTRY@www.ccl.net Date: Fri, 24 Jan 1997 23:19:59 CET Subject: volume Priority: normal X-Mailer: Pegasus Mail for Windows (v2.01) Message-Id: <20568653290@akcomba.oci.uni-heidelberg.de> Dear CCLers Does anyone know of an easily accessible program or have the code (fortran or C++) and would be prepared to share it, to compute the molecular volume from the (computed) coordinates. Thanks Peter ********************************************************************** Prof Peter Comba Anorganisch-Chemisches Institut Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Germany phone ++49 6221 54 8453 fax ++49 6221 54 6617 e-mail comba@akcomba.oci.uni-heidelberg.de From urquhart@mcmail.CIS.McMaster.CA Fri Jan 24 19:18:35 1997 Received: from mcmail.CIS.McMaster.CA for urquhart@mcmail.CIS.McMaster.CA by www.ccl.net (8.8.3/950822.1) id TAA22417; Fri, 24 Jan 1997 19:04:12 -0500 (EST) Received: (from urquhart@localhost) by mcmail.CIS.McMaster.CA (8.7.1/8.7.1) id TAA01662; Fri, 24 Jan 1997 19:04:01 -0500 (EST) Date: Fri, 24 Jan 1997 19:04:00 -0500 (EST) From: Stephen Urquhart To: luca@lcfs.chim.unifi.it cc: chemistry@www.ccl.net Subject: Re: CCL:G:core ionization potentials In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII To calculate core ionization potentials by SCF methods, one needs to do two calculations: a ground state calculation, and a calculation with an exclicit core hole. The difference in totoal energy between the two calculation is the ionization potential. A calculation with the expilcit core hole is required to account for the drastic reorganization of the electronic structure upon creation of the core hole - a flexible basis set on the core excited atom site helps too. This is the delta(SCF) method. The results can be quite excellent. For example, for the N 1s ionization of NO is calculated by this method to occur at 409.22 eV, and experimentally occurs at 410.3 eV (Kosugi et a, J. Chem. Phys 97, 1992, 8842). The Koopman's theorm result is probably above 430 eV! To create the explcit core hole in an SCF calculation, the Static exchange hamiltonian is used (See Hunt and Goddard, Chem. Phys. Lett, 3(6) 1968, 414). This is also called "Improved Virtual Orbitals". I don't know if G94 has this method, but the program DALTON apparently does. The URL for their web page is http://www.uio.no/~kenneth/dalton/dalt.html I havn't used this code so I don't know for sure. I don't have any good references for delta SCF results at my finger tips, but that should be a good keyword for chem abstracts. Delano Chong uses density funcitonal theory for core binding energies (J. Chem Phys, 100, 1996, 19455), also with good results. Best of luck! Stephen Urquhart > > Dear CCL members, here is my question. I'm new to gaussian code in > > general and gaussian94 in particular: is there a way to ionize core > > orbitals, let say for instance C 1s from CO? I tried the option > > guess=alter but it does not seem to work. Any hint? > > Best regards > > Luca > > --