From owner-chemistry@ccl.net Wed Jun 21 03:47:04 1995 Received: from ibm-1.MPA-Garching.MPG.DE for oscar@MPA-Garching.MPG.DE by www.ccl.net (8.6.10/930601.1506) id DAA25948; Wed, 21 Jun 1995 03:36:29 -0400 Received: (oscar@localhost) by ibm-1.MPA-Garching.MPG.DE (8.6.12/8.6) id JAA34061; Wed, 21 Jun 1995 09:39:04 +0200 Date: Wed, 21 Jun 1995 09:39:03 +0200 (MDT) From: "Oscar N. Ventura" To: chemistry@ccl.net cc: todos@seciu.uy Subject: ECCC Latin Expression Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: R Dear Netters, The last two years have witnessed the appearance of the electronic conferences as a new way for the fast communication of scientific production. A case in point is the ECTOC-1 (Electronic Conference on Trends in Organic Chemistry) which is being held during these same days on the Internet. In the same spirit as the previously held electronic conferences, we are proud to announce the first electronic conference on Computational Chemistry focused on the fast dissemination of work on molecular modeling done by scientists of latin expression. As such, one of the characteristics of this conference is to accept contributions written in Catalan, French, Italian, Portuguese and Spanish, besides English. The conference is mirrored in three sites, located in North America, South America and Europe. The URLs of the initial home page for the presentation of the conference are the following: http://uqbar.ncifcrf.gov/agora/welcome.html http://bilbo.edu.uy/agora/welcome.html http://iqc.udg.es/agora/welcome.html (http://www.chem.nwu.edu:80/agora/welcome.html) More information about this conference can be found following the links on those pages. Further questions can be directed to Dr. Raul Cachau cachau@ncifcrf.gov Dr. Oscar N. Ventura oscar@bilbo.edu.uy Dr. Miquel Duran quel@iqc.udg.es ------------------------------------------------------------------------------- Dr. Oscar N. Ventura Tel. +(5982)941860 MTC-Lab Fax +(5982)941906 Gral.Flores 2124, C. C. 1157 E-mail oscar@bilbo.edu.uy Montevideo 11800, URUGUAY MTC-Lab http://bilbo.edu.uy/MTC-Lab.html ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Wed Jun 21 04:32:04 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id EAA26406; Wed, 21 Jun 1995 04:25:24 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id KAA13019 for ; Wed, 21 Jun 1995 10:25:18 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 21 Jun 1995 10:25:11 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 21 Jun 1995 10:29:21 +0100 To: chemistry@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: Gamess - Trudge keyword Status: R Dear Netters, I was wondering what the keyword TRUDGE (optmiz=geometry) precisely means in Gamess, and how this optimizer works for obtaining a structure at the HF/MP2 level. Is it the only way to optimize a structure at the MP2 level? Thank you for responding. Frederic Bouyer Lab. Electrochimie et Chimie Analytique, Paris - France bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ From owner-chemistry@ccl.net Wed Jun 21 04:47:08 1995 Received: from trefle.saclay.cea.fr for zenoudac@limeil.cea.fr by www.ccl.net (8.6.10/930601.1506) id EAA26401; Wed, 21 Jun 1995 04:25:06 -0400 Received: from oeillet.saclay.cea.fr by trefle.saclay.cea.fr (8.6.10/ CEANET-ROUTER-3.0) with ESMTP id KAA13715 for ; Wed, 21 Jun 1995 10:25:04 +0200 Received: from cerbere.limeil.cea.fr by oeillet.saclay.cea.fr (8.6.10/ CEANET-ROUTER-3.0) with SMTP id KAA14489 for ; Wed, 21 Jun 1995 10:27:02 +0200 Received: by cerbere.limeil.cea.fr (5.x/CEANET-1.1+) id AA20140; Wed, 21 Jun 1995 10:09:56 +0200 Received: from degaulle.limeil.cea.fr(132.165.3.1) by cerbere via smap id sma020138; Wed Jun 21 10:09:53 1995 Received: from limeil.cea.fr (napoleon) by mailhost.limeil.cea.fr (4.1/CEANET-1.1+) id AA12218; Wed, 21 Jun 95 10:21:47 +0200 Received: by limeil.cea.fr (4.1/SMI-4.1) id AA00698; Wed, 21 Jun 95 10:27:32 +0200 From: zenoudac@limeil.cea.fr (zenoudac) Date: Wed, 21 Jun 95 10:27:28 +0200 Message-Id: <9506210827.AA00695@limeil.cea.fr> To: chemistry@ccl.net Subject: Mopack sources Status: R Hi Edgardo ! I didn't try but in the file README of Mopack7, they say they got the sources fr om a server called ouchem.chem.oakland.edu. So I went there and found many sources for Sun, SGI, PCs,etc... I already told you, it's not that easy to transfer everything I wish on my machi ne so I have to let others try ! At the moment, I check Mopack 6 and tell you then... Have a good day (well it will be night then here...) Cyril From owner-chemistry@ccl.net Wed Jun 21 05:32:13 1995 Received: from owl.und.ac.za for GOVENDEM@che.und.ac.za by www.ccl.net (8.6.10/930601.1506) id FAA26981; Wed, 21 Jun 1995 05:27:43 -0400 Received: from Charon1.CC.und.ac.za by owl.und.ac.za with SMTP (PP) id <04691-2@owl.und.ac.za>; Wed, 21 Jun 1995 11:27:04 +0200 Received: From STUD-AFF/WORKQUEUE by charon1.cc.und.ac.za via Charon-4.0A-VROOM with IPX id 100.950621112230.1216; 21 Jun 95 11:27:04 -0200 Message-ID: From: Magan Govender - PG Organization: University of Natal - Durban To: chemistry@ccl.net Date: Wed, 21 Jun 1995 11:22:01 +0200 (SAST) Subject: RE Cube=density X-Confirm-Reading-To: "Magan Govender - PG" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Status: R Dear netters, I require the MO co-effecients from Gaussian, could any anyone please forward a sample input file containing the option cube=density in the command route. Many Thanks . ______________________________________________________________________ M.G. Govender Centre for Theoretical and Computational Chemistry Dept of Chemistry University of Natal King George V Avenue Durban South Africa ______________________________________________________________________ From owner-chemistry@ccl.net Wed Jun 21 07:17:07 1995 Received: from anneka.icr.ac.uk for charlie@anneka.icr.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA28791; Wed, 21 Jun 1995 07:12:02 -0400 Received: by anneka.icr.ac.uk (950215.SGI.8.6.10/931108.SGI.ANONFTP) for chemistry@ccl.net id MAA05790; Wed, 21 Jun 1995 12:11:34 +0100 Date: Wed, 21 Jun 1995 12:11:34 +0100 From: charlie@anneka.icr.ac.uk (Charlie Laughton) Message-Id: <199506211111.MAA05790@anneka.icr.ac.uk> To: chemistry@ccl.net Subject: CTP figure for Alliant FX40-3 Reply-To: C.Laughton@icr.ac.uk Status: R Dear Netters, We have an old Alliant FX40-3 which we are arranging to export to Russia. Before giving us an export licence, the Department of Trade and Industry want to know the "Composite Theoretical Performance" (CTP) figure for this machine. They have provided a five-page formula to "help" us calculate it, but we no longer have the technical specifications required to use it. Can anyone help us, or point us in the direction of someone who could? Charlie Dr Charlie Laughton CRC Biomolecular Structure Unit Phone: 0181 643 8901 xtn 4568 Institute of Cancer Research Fax: 0181 770 7893 Sutton Email: charlie@bms-unit.icr.ac.uk Surrey SM2 5NG OR UK C.Laughton@icr.ac.uk From owner-chemistry@ccl.net Wed Jun 21 07:47:08 1995 Received: from bernina.ethz.ch for aiba@ir.phys.chem.ethz.ch by www.ccl.net (8.6.10/930601.1506) id HAA29051; Wed, 21 Jun 1995 07:35:57 -0400 Received: from volta (actually volta.ethz.ch) by bernina.ethz.ch with SMTP inbound; Wed, 21 Jun 1995 13:35:19 +0200 Date: Wed, 21 Jun 1995 13:35:33 +0200 Message-Id: <95062113353311@ir.phys.chem.ethz.ch> From: aiba@ir.phys.chem.ethz.ch (Ayaz Bakasov, Phys. Chem., ETH Zurich) To: chemistry@ccl.net Subject: Re: Cube=density for MO's. X-VMS-To: smtp%"chemistry@ccl.net" X-VMS-Cc: AIBA Status: R > I require the MO co-effecients from Gaussian, > could any anyone please forward a sample input > file containing the option cube=density > in the command route. Dear Magan Govender, The option "Cube=density" seems to me to be not the most appropriate one for getting the MO coefficients out of Gaussian92/94. The following file causes the MO coefficients to be printed in the text output file (POP=FULL) and to be written simultaneously into the checkpoint file (FChk=MO). One can choose any of these options or the both, depending on situation. The checkpoint file is opened by Gaussian92/94 itself and appears in the default directory under the name TEST.FCHK (the letter case might be different on UNIX), the standard output file with extension (jobname).log also appears in the default directory. The line "$ RunGauss" stand for VMS and is simply absent in UNIX. Hope this helps. Ayaz Bakasov. $ RunGauss #RHF 6-31G FChk=MO POP=FULL HYDROGEN PEROXIDE (TWISTED) 0 1 O O 1 1.49 H 2 0.97 1 100.0 H 1 0.97 2 100.0 3 120.0 From owner-chemistry@ccl.net Wed Jun 21 11:02:21 1995 Received: from dirac.tcg.anl.gov for bethardy@dirac.tcg.anl.gov by www.ccl.net (8.6.10/930601.1506) id KAA03017; Wed, 21 Jun 1995 10:55:17 -0400 Received: by dirac.tcg.anl.gov (4.1/SMI-4.1) id AA12547; Wed, 21 Jun 95 09:55:17 CDT Date: Wed, 21 Jun 95 09:55:17 CDT From: bethardy@dirac.tcg.anl.gov (Greg Bethardy) Message-Id: <9506211455.AA12547@dirac.tcg.anl.gov> To: chemistry@ccl.net Subject: public domain random no. generators Status: R Can anyone direct me to a site where I can obtain FORTRAN random no. generators. If so, I would be most greatful for the information! Greg Bethardy Argonne Nat'l Lab. From chemistry-request@ccl.net Wed Jun 21 11:40:12 1995 Received: for chemistry-request@ccl.net by www.ccl.net (8.6.10/930601.1506) id LAA04029; Wed, 21 Jun 1995 11:35:43 -0400 Received: from CHEMNA.DICHI.UNINA.IT for ADAMO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.6.10/930601.1506) id LAA03841; Wed, 21 Jun 1995 11:27:05 -0400 From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V4.3-10 #3559) id <01HRZ55ELBTS0000OY@CHEMNA.DICHI.UNINA.IT>; Wed, 21 Jun 1995 17:27:25 +0100 (CET) Date: Wed, 21 Jun 1995 17:27:25 +0100 (CET) Subject: CCL:Plot freq. from GAUSSIAN To: CHEMISTRY@ccl.net Message-id: <01HRZ55EOJKI0000OY@CHEMNA.DICHI.UNINA.IT> X-VMS-To: IN%"CHEMISTRY@ccl.net" X-VMS-Cc: ADAMO Sender: Computational Chemistry List Errors-To: ccl@ccl.net Precedence: bulk Status: R Dear Net-ters I am looking for a program to plot vibrational frequencies directly from Gaussian (G92/G94) output. My dream is to find a program which represents the vibrational displacements with arrows and which is not only able to show a cartoon (as MolWin). A Pc-IBM program running under Windows or DOS should be the best. Is there something (possibly free-ware) on the net? Thanks Carlo ------------------------------------------------------------------------------- Carlo Adamo | tel. +39-81-5476504 Dipartimento di Chimica | fax +39-81-5527771 via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ From owner-chemistry@ccl.net Wed Jun 21 12:47:11 1995 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.6.10/930601.1506) id MAA05558; Wed, 21 Jun 1995 12:37:03 -0400 From: Received: by gauss.uib.es; id AA23260; Wed, 21 Jun 1995 18:35:55 +0100 Message-Id: <9506211735.AA23260@gauss.uib.es> To: chemistry@ccl.net Subject: Carnegie-Mellon Quantum Archive Date: Wed, 21 Jun 95 18:35:55 +0100 X-Mts: smtp Dear Netters, I would like to know if the Carnegie-Mellon Quantum Archive (from Prof. Pople's group) is still operational and how it can be accessed via INTERNET, if possible. Many thanks for your help. ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html