From illien@chimie.univ-nantes.fr Mon Jan 19 05:16:01 1998 Received: from nasta2.sciences.univ-nantes.fr for illien@chimie.univ-nantes.fr by www.ccl.net (8.8.3/950822.1) id EAA01736; Mon, 19 Jan 1998 04:43:29 -0500 (EST) Received: from callisto.chimie.univ-nantes.fr (callisto.chimie.sciences.univ-nantes.fr [193.52.103.2]) by nasta2.sciences.univ-nantes.fr (8.8.5/8.8.5) with SMTP id KAA21316 for ; Mon, 19 Jan 1998 10:41:47 +0100 Received: from [193.52.103.103] (McSpectro1) by callisto.chimie.univ-nantes.fr, Mon, 19 Jan 98 10:28:10 +0100 Date: Mon, 19 Jan 98 10:28:09 +0100 Message-Id: <9801190928.AA18111@callisto.chimie.univ-nantes.fr> X-Sender: illien@193.52.103.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: illien@chimie.univ-nantes.fr (Bertrand Illien) Subject: SUMMARY - Gaussian94 for pentium II Dear CCL, Many thanks to all who responded to my questions about Gaussian94 for pentium II. The orignal question was : Gaussian Inc. distributes GAUSSIAN 94 for 486,pentium and pentium pro under FRee BSD or Linux (RedHat). We would like to Know if someone has already run Gaussian 94 on pentium II with single or 2-processors under Free BSD or RedHat ? It is possible and stable ? Below is the summary of all the responses I received. Bertrand _____________________________________________________________________________ From: Peeter Burk Yes, I have just tried out G94 on 300 MHz Pentium II under RH Linux. So far it is behaving strangely - once out of three to four runs (on the same input data) it gives absolutely meaningless results. I do not know is it due to local hardware problems (but all other programs - mopac, GAMESS-US, etc. run correctly) or processor. Seems that problems are with some 70* links. I'm very much interested in other replays you receive. Regards Peeter -- Peeter Burk Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 465-265 Tartu University Fax (372-7) 465-264 Estonia E-mail peeter@chem.ut.ee _____________________________________________________________________________ Date: Fri, 16 Jan 1998 13:08:36 +0100 (MET) From: Gert Everaert I 've got Gaussian 94 rev.D running on a pentium II 233Mhz (single processor) with only 32 Mb of memory, under linux (RedHat 4.2). I installed it using f2c and it works quite fine. For dual processor machines, you will probably need some extra software from Gaussian. Gert <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Gert Everaert, Dept of Chemistry, RUCA Tel : +32 3 218.03.63 Groenenborgerlaan 171 Fax : +32 3 218.02.33 B 2020 Antwerp, Belgium Email : gever@ruca.ua.ac.be <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> _____________________________________________________________________________ From: "Joseph W. Bausch" Yes, I've run G94 (REv e2) on a Dual PII 300 MHz with RedHat 5.0. JWB ------- _____________________________________________________________________________ Date: Fri, 16 Jan 1998 14:19:03 +0000 From: "C. Brian Kellogg" I have run G94 on an intel-PPro running Redhat Linux (v4.0 and v5.0) and have found it very stable. Timings for relatively small jobs (DFT geom. optimizations with < 100 basis functions) are quite competitive with the timings on our RS600 590, but larger jobs slow down quite significantly. I think that the main issue is i/o and is primarily a hardware problem (I only have EIDE drives). I compiled G94 using f2c and gcc, so it is possible that better performance would be realized with a "real" FORTRAN compiler. Hope that helps. -Brian Kellogg -- C. Brian Kellogg A111 / 221 (Physics) phone: (301)975-2526 National Institute of Standards and Technology fax: (301)975-3670 Gaithersburg, MD 20899 _____________________________________________________________________________ From: "Brent H. Besler" Date: Fri, 16 Jan 1998 09:44:05 -0500 (EST) I have run G94 Rev E2 under Red Hat Linux on a Pentium II 300. It is compiled by running it through f2c and then through gcc. It is officially certified to run under Linux. I have only run B3LYP calculations on it. The result agree with our Dec Alpha and Silicon Graphics. The speed is a bit disappointing. It is only 1/5 the speed of our 500 Mhz Alpha under Digital Unix, while a simple home written Monte Carlo code is 50% as fast as the Alpha. We are going to try using the Portland Group high performance Fortran compiler. _____________________________________________________________________________ Date: Sat, 17 Jan 1998 10:45:55 +0800 (PST) From: Seow Kah Tong I am trying to use pentium II for linux. Are you aware any problem with transferting from pentium 200 MMX to pentium II Kah-Tong, Seow IMCB, NUS 10 Kent Ridge Crescent Singapore 129050 _____________________________________________________________________________ Date: Sat, 17 Jan 1998 11:11:44 -0500 (EST) From: "M. Nicklaus" We have just installed G94 on a 300 MHz Pentium II system (one CPU on a dual-CPU motherboard), running RedHat Linux 5.0. First tests indicate this system to be very fast, and, up till now, stable. More data will be forthcoming. Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 BETHESDA, MD 20892-4255 USA Fax: (301) 496-5839 http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Lab. of Structural Biology, Div. of Computer Research and Technology ------------------------------------------------------------------------ ________________________________________________ Bertrand ILLIEN Laboratoire de Spectrochimie Universite de Nantes Faculte des Sciences et Techniques 2, rue de la Houssiniere BP 92208 44322 Nantes Cedex 3 FRANCE Tel: (+33) (0)2 40 37 30 44 Fax: (+33) (0)2 40 74 50 00 E-Mail: illien@chimie.univ-nantes.fr _________________________________________________ From alex.klinsky@scientist.com Mon Jan 19 06:16:02 1998 Received: from unet.univie.ac.at for alex.klinsky@scientist.com by www.ccl.net (8.8.3/950822.1) id FAA01897; Mon, 19 Jan 1998 05:38:02 -0500 (EST) Received: from cardenolid (uvo-141.univie.ac.at [131.130.230.61]) by unet.univie.ac.at (8.7.1/8.7.1) with SMTP id LAA161840 for ; Mon, 19 Jan 1998 11:37:10 +0100 From: "Alexander Klinsky" To: Subject: Summary of isosurface visualisation library Date: Mon, 19 Jan 1998 11:35:36 +0100 Message-ID: <01bd24c5$faab9cf0$0100007f@cardenolid> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1712.3 X-MimeOLE: Produced By Microsoft MimeOLE V4.71.1712.3 Dongchul Lim wrote: Use ISOVIS from NCSA at UIUC. Below is the README file of ISOVIS. ------------------------------------------------------------- NCSA ISOSURFACE VISUALIZER NCSA Isosurface Visualizer is a 3D visualization tool which allows a user to generate 3D surfaces of constant value in a simple manner. Input data must be in the form of a single 3D array of scalar data stored as a Scientific Data Set (SDS) in an HDF file. As output, the program can generate a VSet in an HDF file and/or an object file. Both of these files contain the polygons that make up the isosurface. The VSet may be viewed by a program such as NCSA PolyView. The object file is a simple ascii file of vertices and connectivity; and it may be viewed by programs such as Personal Visualizer from Wavefront Technologies, Inc. If the program has been compiled on a Silicon Graphics Iris, then ISOVIS also gives you the option of displaying the isosurface within ISOVIS. You can control color selection, scaling, rotation, etc. You can also save the resultant image as a raster image in HDF format. ISOVIS has been set up as a non-interactive batch utility to enable users the ability to create 3D animations from time-dependent data with little effort. Isosurface Visualizer was written at the National Center for Supercomputing Applications (NCSA) located at the University of Illinois, Urbana-Champaign. The software was developed by NCSA's Software Development Group and NCSA's Visualization Services and Development Group. Theresa Windus wrote: Hi Ken, (????? my name is Alex ;-) Can we do this with the modules in AVS? I know they are not free, but it is a good question. Theresa Leif Laaksonen wrote: Hi Alexander, I don't know about any libraries for the job but the next version of gOpenMol (1.1) (http://laaksonen.csc.fi/gopenmol/) will do that on both the Linux and NT platforms. Regards, -leif laaksonen Thanks a lot to all of us for that information esp. Prof. Laaksonen and his great gOpenmol which seems to solve my problem in this case. ----------------------------------------------------------------- - Alexander Klinsky - - Institute of pharmaceutical chemistry - - Department of odour research - - email: alex.klinsky@scientist.com - ----------------------------------------------------------------- www: http://unet.univie.ac.at/~a9004590 From pang@iris.chem.cuhk.edu.hk Mon Jan 19 07:16:04 1998 Received: from iris.chem.cuhk.edu.hk for pang@iris.chem.cuhk.edu.hk by www.ccl.net (8.8.3/950822.1) id GAA02142; Mon, 19 Jan 1998 06:29:32 -0500 (EST) Received: by iris.chem.cuhk.edu.hk (940816.SGI.8.6.9/940406.SGI.AUTO) id TAA24067; Mon, 19 Jan 1998 19:30:22 +0800 Date: Mon, 19 Jan 1998 19:30:17 +0800 (HKT) From: Pang Siu Kwong To: chemistry@www.ccl.net Subject: packing number Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII How are you? How to estimate number of solvent molecules surrounding the solute molecule in liquid state? Thank you for your attention. Patrick Pang From jan.hrusak@jh-inst.cas.cz Mon Jan 19 09:16:04 1998 Received: from fikus.jh-inst.cas.cz for jan.hrusak@jh-inst.cas.cz by www.ccl.net (8.8.3/950822.1) id IAA02696; Mon, 19 Jan 1998 08:50:05 -0500 (EST) Received: from tracy.jh-inst.cas.cz (tracy.jh-inst.cas.cz [147.231.29.251]) by fikus.jh-inst.cas.cz (8.7.6/8.7.3) with ESMTP id OAA12154 for ; Mon, 19 Jan 1998 14:49:56 +0100 Received: from TRACY/SpoolDir by tracy.jh-inst.cas.cz (Mercury 1.31); 19 Jan 98 14:49:56 +0100 Received: from SpoolDir by TRACY (Mercury 1.31); 19 Jan 98 14:49:37 +0100 Received: from pc9101.jh-inst.cas.cz by tracy.jh-inst.cas.cz (Mercury 1.31); 19 Jan 98 14:49:35 +0100 Received: by pc9101.jh-inst.cas.cz with Microsoft Mail id <01BD24E9.8A236FC0@pc9101.jh-inst.cas.cz>; Mon, 19 Jan 1998 14:50:09 +-100 Message-ID: <01BD24E9.8A236FC0@pc9101.jh-inst.cas.cz> From: Jan Hrusak To: "'CHEMISTRY@www.ccl.net'" Subject: Rydberg states Date: Mon, 19 Jan 1998 14:50:07 +-100 Encoding: 10 TEXT Dear Netters, I would like to caculate Rydberg states of small triatomic molecules. Could somebody in the list point me to a reference and/or data base where basis sets for atoms like C,N,O,F can be found? Anny further comment is appreci- ated. Jan Hrusak hrusak@jh-inst.cas.cz From i1s@email.psu.edu Mon Jan 19 10:16:04 1998 Received: from f03n03.cac.psu.edu for i1s@email.psu.edu by www.ccl.net (8.8.3/950822.1) id KAA03247; Mon, 19 Jan 1998 10:13:43 -0500 (EST) Received: from [146.186.73.41] (I1S.OZ.PSU.EDU [146.186.73.41]) by f03n03.cac.psu.edu (8.8.7/8.6.12) with SMTP id JAA103420 for ; Mon, 19 Jan 1998 09:42:34 -0500 Message-Id: <199801191442.JAA103420@f03n03.cac.psu.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Jan 1998 11:47:39 -0400 To: chemistry@www.ccl.net From: i1s@psu.edu (Inge Schuster) Subject: X-ray to Gaussian input Hi! Is there a program out there that can take fractional coordinates together with unit cell dimensions, output from X-ray structures, and convert these to input for Gaussian 94 or to graphics in Gaussview? From alexei@palladium.enscm.fr Mon Jan 19 10:22:17 1998 Received: from palladium.enscm.fr for alexei@palladium.enscm.fr by www.ccl.net (8.8.3/950822.1) id KAA03242; Mon, 19 Jan 1998 10:12:43 -0500 (EST) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id QAA10545; Mon, 19 Jan 1998 16:21:16 +0100 (MET) Date: Mon, 19 Jan 1998 16:21:16 +0100 (MET) From: "Dr. Alexei Arbouznikov" X-Sender: alexei@palladium To: Jan Hrusak cc: "'CHEMISTRY@www.ccl.net'" Subject: Re: CCL:Rydberg states In-Reply-To: <01BD24E9.8A236FC0@pc9101.jh-inst.cas.cz> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Hrusak, There is a good server where you can find a lot of basis sets for any element: http://www.emsl.pnl.gov:2080/forms/basisform.html Also, you can see a comprehensive handbook: R.Poirier, R.Kari, I.G.Csizmadia, Handbook of Gaussian Basis Sets (Phys. Sciences Data, Vol.24, Elsevier, Amsterdam, 1985). Good luck! Yours, Alexei Arbouznikov From milan@par16.mgsl.dcrt.nih.gov Mon Jan 19 10:25:51 1998 Received: from par16.mgsl.dcrt.nih.gov for milan@par16.mgsl.dcrt.nih.gov by www.ccl.net (8.8.3/950822.1) id JAA03098; Mon, 19 Jan 1998 09:37:45 -0500 (EST) Message-Id: <199801191437.JAA03098@www.ccl.net> Received: by par16.mgsl.dcrt.nih.gov (1.38.193.4/16.2) id AA12853; Mon, 19 Jan 1998 09:30:57 -0500 Date: Mon, 19 Jan 1998 09:30:57 -0500 From: Milan Hodoscek Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To: illien@chimie.univ-nantes.fr (Bertrand Illien) Cc: chemistry@www.ccl.net Subject: CCL:G:SUMMARY - Gaussian94 for pentium II In-Reply-To: <9801190928.AA18111@callisto.chimie.univ-nantes.fr> References: <9801190928.AA18111@callisto.chimie.univ-nantes.fr> X-Mailer: VM 6.34 under Emacs 20.2.1 Reply-To: milan@par10.mgsl.dcrt.nih.gov Besler>> _____________________________________________________________________________ Besler>> From: "Brent H. Besler" Besler>> Date: Fri, 16 Jan 1998 09:44:05 -0500 (EST) Besler>> Besler>> Besler>> I have run G94 Rev E2 under Red Hat Linux on a Pentium II 300. It is Besler>> compiled by running it through f2c and then through gcc. It is Besler>> officially certified to run under Linux. I have only run B3LYP Besler>> calculations on it. The result agree with our Dec Alpha and Silicon Besler>> Graphics. The speed is a bit disappointing. It is only 1/5 the speed Besler>> of our 500 Mhz Alpha under Digital Unix, while a simple home written Besler>> Monte Carlo code is 50% as fast as the Alpha. We are going to try using Besler>> the Portland Group high performance Fortran compiler. Besler>> _____________________________________________________________________________ On Pentium Pro or PentiumII a compile option -malign-double makes miracles! If you use f2c/gcc than this is a gcc option. Milan Hodoscek, N.I.H & N.I.C. From dusinger@pop.erols.com Mon Jan 19 14:16:06 1998 Received: from smtp2.erols.com for dusinger@pop.erols.com by www.ccl.net (8.8.3/950822.1) id NAA04714; Mon, 19 Jan 1998 13:20:35 -0500 (EST) Received: from dirk (spg-tnt8s176.erols.com [207.172.38.176]) by smtp2.erols.com (8.8.8/8.8.5) with SMTP id NAA17450 for ; Mon, 19 Jan 1998 13:20:07 -0500 (EST) Message-Id: <199801191820.NAA17450@smtp2.erols.com> Comments: Authenticated sender is From: "Dirk Singer" To: CHEMISTRY@www.ccl.net Date: Mon, 19 Jan 1998 13:20:03 -6 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Pt parameters for PM3(TM) Reply-to: dusinger@erols.com Return-receipt-to: dusinger@erols.com Priority: normal X-mailer: Pegasus Mail for Win32 (v2.53/R1) Dear CCLers, I would like to calculate some Pt-organyls on PM3(TM) level using Spartan 5.0. However, I haven't found any parametrization for Pt on semiempirical or Hartree-Fock level. Thus, I would very much appreciate if somebody could direct me to references. Best regards Dirk Singer Dr. Dirk Singer Phone: (202) 806 9538 Howard University Fax: (202) 806 5442 Dep. of Chemistry E-Mail: dusinger@erols.com 525 College St., NW Washington, DC 20059