From chemistry-request@www.ccl.net Wed Mar 24 04:53:51 1999 Received: from news.uni-kl.de (mmdf@news.uni-kl.de [131.246.137.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA00938 Wed, 24 Mar 1999 04:53:46 -0500 (EST) Received: from iris1.chemie.uni-kl.de ( iris1.chemie.uni-kl.de [131.246.9.107] ) by news.uni-kl.de id aa23353 for ; 24 Mar 1999 10:55 MEZ Received: from oktarin (oktarin.chemie.uni-kl.de [131.246.12.20]) by iris1.chemie.uni-kl.de (980427.SGI.8.8.8/970903.SGI.AUTOCF) via SMTP id KAA22990 for ; Wed, 24 Mar 1999 10:53:38 +0100 (MEZ) Received: from localhost by oktarin with smtp (Smail3.1.28.1 #7) id m10PkLx-000040C; Wed, 24 Mar 99 10:53 CET Date: Wed, 24 Mar 1999 10:53:36 +0100 (CET) From: Stefan Konietzny To: "Comp. Chem. List" Subject: Problems in CCL? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am not getting mail from CCL for two days now. This is a testmail to check if it comes back to me. Please dont reply to this mail. Sorry for any unconveniencies. Stefan. !!!!! reply to: konietz@chemie.uni-kl.de !!!!! finger or talk request: konietz@oktarin.chemie.uni-kl.de **************************************************************** * Stefan Konietzny * *--------------------------------------------------------------* *Fachbereich Chemie, AK Frank | Dept. of Chemistry * *Universitaet Kaiserslautern | University of Kaiserslautern * *Erwin-Schroedingerstr. | Erwin-Schroedingerstr. * *67663 Kaiserslautern | D-67663 Kaiserslautern * *0631/205-2964 | +49-631/205-2964 * **************************************************************** From chemistry-request@www.ccl.net Wed Mar 24 07:25:21 1999 Received: from oxmail.ox.ac.uk (oxmail2.ox.ac.uk [163.1.2.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA01609 Wed, 24 Mar 1999 07:25:18 -0500 (EST) Received: from ermine.ox.ac.uk ([163.1.2.13]) by oxmail.ox.ac.uk with esmtp (Exim 2.10 #1) id 10Pmie-00013Q-00 for CHEMISTRY@www.ccl.net; Wed, 24 Mar 1999 12:25:12 +0000 Received: from oums0054 (helo=localhost) by ermine.ox.ac.uk with local-smtp (Exim 2.12 #1) id 10Pmie-0000mf-00 for CHEMISTRY@www.ccl.net; Wed, 24 Mar 1999 12:25:12 +0000 Date: Wed, 24 Mar 1999 12:25:12 +0000 (GMT) From: "Ivan I. Oleinik" To: CHEMISTRY@www.ccl.net Subject: Gaussian-98 efficiency for DFT calculations (repeated) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I posted the message below on Monday, got automated confirmation that it will be distributed on Tuesday but did not get any mail from CCL in the last couple of days. The interesting thing that I have already started to receive replies on the question which I thought was not mailed. I think system has some (geographical) selectivity in distributing the CCL messages. I post my question again. Ivan Oleinik ------------------------------------------------------------------------ Hello, I am a novice user of Gaussian and want to have a good advice from experts on tuning Gaussian-98 options to get best performance in terms of CPU time. Some specific information: 1. Molecular system: medium-size hydrocarbon clusters (20-30 carbon atoms) 2. Method: DFT (standard LSDA + Becke-Perdew-Wang gradient corrections). 3. Task: energy and forces with moderate accuracy. 4. System: SGI O2K machine with plenty of memory available. I can get trivial speedup by using several processors in parallel mode, but I want to tune the execution on the level of single processor first. Also the effect of the basis set size is also obvious and predictable. Since I have to sample quite a large number of configurations studying transition states, I have to count every CPU minute. But according to my little experience Gaussian is still slow as compared to MSI DMOL. I will summarize responses, Ivan Oleinik. ------------------------------------------------------------------------ Ivan I. Oleinik E-mail : ivan.oleinik@materials.ox.ac.uk Department of Materials University of Oxford Parks Road Oxford OX1 3PH Tel : +44 (0)1865 283325 United Kingdom Fax : +44 (0)1865 273764 ------------------------------------------------------------------------ From chemistry-request@www.ccl.net Wed Mar 24 12:14:54 1999 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA03902 Wed, 24 Mar 1999 12:14:48 -0500 (EST) Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (XT-PP); Wed, 24 Mar 1999 17:10:45 +0000 From: uccatvm Message-Id: <19752.199903241710@socrates-a.ucl.ac.uk> Subject: exptl. dipole moment of indole? To: chemistry@www.ccl.net (CCL) Date: Wed, 24 Mar 1999 17:10:44 +0000 (GMT) Cc: T.vanMourik@UCL.ac.uk (Tanja van Mourik) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CClers, Would anyone know a value for the experimental dipole moment of indole, preferably with error bars? A recent paper on indole lists a value of 2.13 Debye, which comes from the Tables of Experimental Dipole Moments, A.L. McClellan (1963). The original reference of this number dates back to 1944, and since our library does not have such old journals, I have no idea about the accuracy of this result. The newer version of the Tables of Experimental Dipole Moments (1974) apparently got lost in our library... I assume that there are some newer experiments available. I would be very grateful for any response. Best regards, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)171-504-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@www.ccl.net Wed Mar 24 22:11:25 1999 Received: from smtp3.fas.harvard.edu (root@smtp3.fas.harvard.edu [140.247.30.83]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id WAA01301; Wed, 24 Mar 1999 22:11:24 -0500 (EST) Received: from login5.fas.harvard.edu (IDENT:daizadeh@login5.fas.harvard.edu [140.247.30.75]) by smtp3.fas.harvard.edu with ESMTP id OAA30103 Received: by login5.fas.harvard.edu with ESMTP id OAA11082 Date: Wed, 24 Mar 1999 14:02:19 -0500 (EST) From: Iraj Daizadeh To: chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: xmgr-linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, sorry about the lack of chemistry--anyone compile xmgr on alpha linux--cannot seem to find includes... Thanks, Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu