From chemistry-request@www.ccl.net Mon Mar 15 05:13:57 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA08542 Mon, 15 Mar 1999 05:13:31 -0500 (EST) Received: from [193.144.74.154] (qfcronos.usc.es [193.144.74.154]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id LAA26611 for ; Mon, 15 Mar 1999 11:21:11 +0100 (MET) Message-Id: <199903151021.LAA26611@uscmail.usc.es> Subject: Iodine basis set Date: Mon, 15 Mar 99 11:16:09 +0100 x-mailer: Claris Emailer 1.1 From: cronos To: Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Dear netters: Does anybody know a full electron (non core effective) basis set for Iodine and the other halogens?? I am interested on medium size basis set as DZP, TZP or similar Thanks in advance From chemistry-request@www.ccl.net Mon Mar 15 06:56:07 1999 Received: from mserv1.dl.ac.uk (root@mserv1.dl.ac.uk [148.79.160.65]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA08843 Mon, 15 Mar 1999 06:55:31 -0500 (EST) Received: from tcsg7 (tcsg7.dl.ac.uk [193.62.112.46]) by mserv1.dl.ac.uk with SMTP id LAA28997 (8.8.8/5.4[ref postmaster@dl.ac.uk] for dl.ac.uk from P.Sherwood@dl.ac.uk); Mon, 15 Mar 1999 11:54:21 GMT Precedence: first-class Received: by tcsg7 (950413.SGI.8.6.12/930817.MJE) id KAA14274; Mon, 15 Mar 1999 10:47:06 GMT From: P.Sherwood@dl.ac.uk (Paul Sherwood) Message-Id: <9903151047.ZM14272@tcsg7> Date: Mon, 15 Mar 1999 10:47:06 +0000 In-Reply-To: cronos "CCL:Iodine basis set" (Mar 15, 11:16am) References: <199903151021.LAA26611@uscmail.usc.es> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: , cronos Subject: CCL:Iodine basis set Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Netters, > Does anybody know a full electron (non core effective) basis set for > Iodine and the other halogens?? > I am interested on medium size basis set as DZP, TZP or similar Although perhaps a bit larger than you are looking for, the p-VTZ basis sets of Sadlej are available on the PNNL Gaussian basis set web site: http://www.emsl.pnl.gov:2080/forms/basisform.html This seems a sensible point to remind European readers that we maintain the European mirror site for this service at http://www.dl.ac.uk/emsl_pnl/basisform.html Paul -- ====================================================================== Dr Paul Sherwood, email: p.sherwood@daresbury.ac.uk CLRC Daresbury Lab, tel: +44-1925-603553 Warrington, fax: +44-1925-603634 WA4 4AD, UK. http: http://www.dci.cclrc.ac.uk ====================================================================== From chemistry-request@www.ccl.net Mon Mar 15 07:55:42 1999 Received: from pneumatic-tube.sgi.com (pneumatic-tube.sgi.com [204.94.214.22]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA09145 Mon, 15 Mar 1999 07:55:41 -0500 (EST) Received: from odin.corp.sgi.com (fddi-odin.corp.sgi.com [198.29.75.194]) by pneumatic-tube.sgi.com (980309.SGI.8.8.8-aspam-6.2/980310.SGI-aspam) via SMTP id EAA4676440; Mon, 15 Mar 1999 04:55:40 -0800 (PST) mail_from (omar@boston.sgi.com) Received: from sgibos.boston.sgi.com by odin.corp.sgi.com via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI) id EAA16783; Mon, 15 Mar 1999 04:55:39 -0800 Received: from arkham.boston.sgi.com (arkham.boston.sgi.com [169.238.35.21]) by sgibos.boston.sgi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id HAA00604; Mon, 15 Mar 1999 07:55:37 -0500 (EST) Received: from localhost (omar@localhost) by arkham.boston.sgi.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id HAA10619; Mon, 15 Mar 1999 07:55:32 -0500 (EST) Date: Mon, 15 Mar 1999 07:55:31 -0500 (EST) From: Omar Stradella To: "Dale A. Braden" cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:G9x under IRIX 6.5 ? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 14 Mar 1999, Dale A. Braden wrote: > Dear Steven, > > When we upgraded to IRIX 6.5.1 on our R8000 PowerChallenge, G94 continued > to work, having been compiled under IRIX 6.3. But when we upgraded to > IRIX 6.5.2, the multiprocessing capability of G94 quit. I then recompiled > the program under 6.5.2 on both R8000 and R10000 machines, and it compiled > without any problem using the default makefiles, but it still crashed > whenever more than one cpu was requested. Then I saw a posting on the CCL > that this problem is due to a bug in the MP libraries which is > incompatible with IRIX 6.5.2, and that the temporary fix is to set an > environment variable as follows: > > setenv MP_STACK_OVERFLOW OFF > > This did indeed allow us to use multiple cpus again, but the results of > frequency calculations became garbage unless only 1 cpu was used. > > So if you're only using 1 cpu, then G94 should compile and run fine under > IRIX 6.5.x. Otherwise, I don't know what to do. If it really is an > incompatibility between IRIX and the MP libraries, then it presumably > affects Gaussian98 as well. Can anyone attest to this? > > Best wishes, > > Dale Hi Dale, Indeed there is a bug in earlier releases of libmp that started to show in the 7.2.1.2 release due to extra checking added. Install patch 3537 or 7.2.1.3 compilers and you won't need to set the MP_STACK_OVERFLOW environment variable. Check our Gaussian web pages for up-to-date news: http://www.sgi.com/chembio/resources/gaussian Omar. +---------------------------------------------------------------------+ Omar G. Stradella, Ph.D. Supercomputing Applications Silicon Graphics, Inc. Computational Chemistry One Cabot Road, Hudson, MA 01749, USA N 42 22'40" W 71 33'44" E-mail: omar@boston.sgi.com Phone: +1-978-567-2258 FAX: +1-978-562-4755 http://www.sgi.com/ChemBio http://reality.sgi.com/omar +-------- Ph-nglui mglw'nafh Cthulhu R'lyeh wgah'nagl fhtagn -------+ From chemistry-request@www.ccl.net Mon Mar 15 08:38:04 1999 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA09433 Mon, 15 Mar 1999 08:37:58 -0500 (EST) Received: from voxopm-e.csc.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id PAA11429 for ; Mon, 15 Mar 1999 15:37:50 +0200 (EET) Date: Mon, 15 Mar 1999 15:37:49 +0200 From: Maija Lahtela X-Sender: mlahtela@voxopm.minedu.fi To: chemistry@www.ccl.net Subject: Convergence criteria in amber using Gaussian98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I would appreciate your help in my problem. I would like to change the convergence criteria in G98 as I use amber (option-line #P amber opt), but I have not find how. I know how to change them if one uses basis set, but in manual there is little help when one wants to use molecular mechanics. Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing Tekniikantie 15 a D P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@www.ccl.net Mon Mar 15 08:56:01 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 IAA09629 Mon, 15 Mar 1999 08:54:29 -0500 (EST) Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (XT-PP); Mon, 15 Mar 1999 13:37:27 +0000 From: uccatvm Message-Id: <26272.199903151337@socrates-a.ucl.ac.uk> Subject: Summary: polarizability and vdW radius for B To: chemistry@www.ccl.net (CCL) Date: Mon, 15 Mar 1999 13:37:26 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCLers, A few weeks ago, I asked for a value for the polarizability and the van der Waals radius for B in a covalently bonded state. I would like to thank Wayne Steinmetz, Ajit J. Thakkar, and Robert J. Doerksen for their helpful replies. Wayne Steinmetz pointed me to the Allinger force field, which uses a van der Waals radius of 2.150 for covalently bonded B in the MM3 force field. The epsilon value is 0.014 kcal/mole. Ajit Thakker suggested the following papers: Das and Thakkar, J. Physics B, 31 (1998) 2215, for the polarizability of a free boron atom, while the polarizability of a boron atom in a heteroatomic molecule can be found from the parameters for model 5 in the 1998 JPCA paper by RJ Doerksen and AJ Thakkar (see below). Robert Doercksen pointed me to work from his Ph.D. thesis: "Azaborinines: Structures, vibrational frequencies, and polarizabilities," J. Phys. Chem. A 102, 4679-4686 (1998), RJ Doerksen and AJ Thakkar. In further work coming out in JPCA in 1999, their additive atom model of polarizability for 104 planar heteroaromatic molecules containing 5 or 6 of B, C, N, and O -- fitted to ab initio MP2 polarizabilities with an optimized basis set -- suggests that the polarizability of Boron in a planar heteroaromatic ring is about 15 a.u. 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 Mon Mar 15 09:20:15 1999 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA09913 Mon, 15 Mar 1999 09:20:09 -0500 (EST) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id QAA12533 for ; Mon, 15 Mar 1999 16:20:06 +0200 (EET) Date: Mon, 15 Mar 1999 16:20:45 +0200 (GTB Standard Time) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: Interested to get a better gOpenMol on Linux? Message-ID: X-X-Sender: laaksone@laaksonen.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, I have developed gOpenMol (http://laaksonen.csc.fi/gopenmol/) over the years as a hobby on my spare time. I do the development work totally on my WinNT PC and just compile it for the other platforms. I do not have any time available to tune it for the Unix platforms and this will in most cases result in very bad performance. gOpenMol is mostly used by the Win and Linux community. The Win platfom I can still somehow manage but I'm totally running out of time to support the Linux platform. So, if you are using gOpenMol on the Linux platform and find the program useful, would you be interested to collaborate with me to make gOpenMol more user friendly and powerfull on the Linux platform? Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From chemistry-request@www.ccl.net Mon Mar 15 10:53:08 1999 Received: from motgate.mot.com (motgate.mot.com [129.188.136.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA10798 Mon, 15 Mar 1999 10:53:08 -0500 (EST) Received: [from pobox.mot.com (pobox.mot.com [129.188.137.100]) by motgate.mot.com (MOT-motgate 1.0) with ESMTP id JAA12562 for ; Mon, 15 Mar 1999 09:53:08 -0600 (CST)] Received: [from emailsps.sps.mot.com (emailsps.sps.mot.com [216.8.10.1]) by pobox.mot.com (MOT-pobox 1.0) with ESMTP id JAA03822 for ; Mon, 15 Mar 1999 09:52:49 -0600 (CST)] Received: from email.mot.com (zkorkin [223.189.20.185]) by act.sps.mot.com (8.8.6 (PHNE_14041)/8.8.6) with ESMTP id IAA25551 for ; Mon, 15 Mar 1999 08:52:45 -0700 (MST) Sender: korkin@act.sps.mot.com Message-ID: <36ED3DC0.F9C7021F@email.mot.com> Date: Mon, 15 Mar 1999 10:05:04 -0700 From: Anatoli Korkin X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: CCL Subject: Re: CCL:Avogadro's number References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, Thank you very much to everybody who answered my question about Avogadro's number. I personally enjoyed the discussion and since all messages have been set to CCL, there is no need to summarize. I am glad such questions are of interest and I believe this discussion outlines the great value of CCL and we all should be thankful to Jan Lobanowski for keeping up with it. In our hectic time when professors spend 50% or more of their precious time in writing proposals and industrial researches jump from one project to another being often unable to document properly their discoveries many fundamentals are considered as a gospel truth or get reinvented with every new generation. It seems that we care more nowadays of what is or is not compatible with a new version of microsoft rather than about fundamental principles implemented in the programs we use. This statement by no means is intended to offend anybody, but just to remind of importance to keep a balance between those two categories of problems. Best regards, Anatoli