From chemistry-request@server.ccl.net Mon Dec 28 00:03:20 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA12563 for ; Mon, 28 Dec 1998 00:03:20 -0500 Received: from web307.yahoomail.com (web307.yahoomail.com [205.180.60.189]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA18663 Sun, 27 Dec 1998 23:58:00 -0500 (EST) Message-ID: <19981228045843.19524.rocketmail@web307.yahoomail.com> Received: from [209.61.76.198] by web307.yahoomail.com; Sun, 27 Dec 1998 20:58:43 PST Date: Sun, 27 Dec 1998 20:58:43 -0800 (PST) From: diana liu Subject: serial/parallel run in G98 To: CHEMISTRY@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Happy New Year! Is there anybody out there who is willing to share his experience in serial/parallel run in G98, for example, how to set flags to tell the computer in which way you want the job to be run? Using an Origin200 with two processors, how do you set a single job to run on both processors (in a parallel way) or set two jobs to run on each processor (in a serial way)? I look through the online manual and did not find the answer. Is there a limit concerning how many jobs you can run at the same time? == Diana Liu MIT _________________________________________________________ DO YOU YAHOO!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Mon Dec 28 00:19:47 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA12607 for ; Mon, 28 Dec 1998 00:19:47 -0500 Received: from web308.yahoomail.com (web308.yahoomail.com [205.180.60.225]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id AAA18696 Mon, 28 Dec 1998 00:14:26 -0500 (EST) Message-ID: <19981228051530.8932.rocketmail@web308.yahoomail.com> Received: from [209.61.76.198] by web308.yahoomail.com; Sun, 27 Dec 1998 21:15:30 PST Date: Sun, 27 Dec 1998 21:15:30 -0800 (PST) From: diana liu Subject: Cerius2/G98 To: CHEMISTRY@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii HAPPY NEW YEAR!! I want to use Cerius2 (from MSI) to construct input file for G98 and view the output from G98. Do I need to purchase "Cerius2/Gaussian interface" in addition to the "Cerius2 Visualizer"? or the "Visualizer" is enough? I talked to people of MSI twice for about half hours each time they could not give me an answer! Probably the experts on this list can help me out? I'll summarize. Thank you very much for your time. == Diana Liu MIT _________________________________________________________ DO YOU YAHOO!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Mon Dec 28 02:35:32 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA12672 for ; Mon, 28 Dec 1998 02:35:32 -0500 Received: from ovrisc.mdche.u-szeged.hu (ovrisc.mdche.u-szeged.hu [160.114.101.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id CAA19362 Mon, 28 Dec 1998 02:30:11 -0500 (EST) Received: from localhost by ovrisc.mdche.u-szeged.hu (AIX 3.2/UCB 5.64/4.03) id AA21038; Mon, 28 Dec 1998 08:30:49 +0100 Date: Mon, 28 Dec 1998 08:30:48 +0100 (NFT) From: Kiss Gergo To: Stefan Konietzny Cc: CCL Subject: Re: CCL:G:Linux vs Windows 95 vs Windows NT In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 22 Dec 1998, Stefan Konietzny wrote: > > Dear Gergo, > > >--- "Windows was designed to keep the idiots away from Unix so we could > >hack in peace. Let's not break that." - Tom Christiansen (Perl Journal) > > > >Kiss Gergo PhD Student Szent-Gyorgyi Albert Orvostudomanyi Egyetem > >Orvosvegytani Intezet Albert Szent-Gyorgyi Medical University Department > >of Medical Chemistry H-6720 Szeged, Dom ter 8. (+36) 62-454-000/2889 > > Do you think that this is funny? I dont think so. People try to discuss > the pros and cons of two operating systems and i think it helps noone to > insult those who like to use Windows or who just want to know if it is > worth to try g98w. > The question is not what you love or hate, or what you think about people > who use one or the other, but which experiences you have made. > I hope the others who discussed this subject seriously agree with me. > > Merry Christmas to everyone, > > Stefan Konietzny. > > > If everyone took my quotation word by word, I cannot help it. If anyone is hurt, I din't mean that. Just try think it over. Kiss Gergo PhD Student Szent-Gyorgyi Albert Orvostudomanyi Egyetem Orvosvegytani Intezet Albert Szent-Gyorgyi Medical University Department of Medical Chemistry H-6720 Szeged, Dom ter 8. (+36) 62-454-000/2889 From chemistry-request@server.ccl.net Mon Dec 28 15:45:08 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA12903 for ; Mon, 28 Dec 1998 15:45:08 -0500 Received: from send304.yahoomail.com (web304.yahoomail.com [205.180.60.186]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA25389 Mon, 28 Dec 1998 15:39:41 -0500 (EST) Message-ID: <19981228204009.24658.rocketmail@send304.yahoomail.com> Received: from [18.63.1.11] by web304.yahoomail.com; Mon, 28 Dec 1998 12:40:09 PST Date: Mon, 28 Dec 1998 12:40:09 -0800 (PST) From: diana liu Subject: thermochemical properties To: CCL Chemistry MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, there, I need to calculate the thermochemical properties of some polycyclic acromatic carbonhydrogens, such as the heat capacity (Cp, Cv) and enthalpy. I'm wondering if G98 is capable of such calculation, if yes, how? Please kindly reply through e-mail or direct me to some references. I'll summarize. Thank you very much. == Diana Liu MIT _________________________________________________________ DO YOU YAHOO!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Mon Dec 28 19:02:33 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA13103 for ; Mon, 28 Dec 1998 19:02:33 -0500 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA27041 Mon, 28 Dec 1998 18:57:01 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id SAA06706 for chemistry@www.ccl.net; Mon, 28 Dec 1998 18:57:00 -0500 (EST) Date: Mon, 28 Dec 1998 18:57:00 -0500 (EST) From: "E. Lewars" Message-Id: <199812282357.SAA06706@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: RATE CONSTANT AND BARRIER-QUESTION 1998 Dec 22, Tuesday True or false: Two reactions with exactly the same free energies of activation (delta G of activation, not Arrhenius activation energy) _must_ have the same rate constants (at the same temperature). E. Lewars ===========================