From owner-chemistry@ccl.net Fri Sep 20 01:28:08 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id BAA06678; Fri, 20 Sep 1996 01:14:35 -0400 (EDT) Received: from Raven.und.ac.za for GOVENDEM@che.und.ac.za by bedrock.ccl.net (8.7.6/950822.1) id BAA21389; Fri, 20 Sep 1996 01:14:31 -0400 (EDT) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by Raven.und.ac.za (8.7.5/8.7.3) with ESMTP id HAA15721 for ; Fri, 20 Sep 1996 07:14:28 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 20 Sep 96 07:14:28 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 20 Sep 96 07:14:28 +0200 From: "M.Govender" Organization: University of Natal - Durban To: chemistry@ccl.net Date: Fri, 20 Sep 1996 07:14:23 SAST Subject: RE: UF6 calculations X-Confirm-Reading-To: "M.Govender" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <477DA7654F@che.und.ac.za> Dear Netters, We are interested in running some calculation UF6 dimers and other complexes, does anyone know of any program (except Molec. Mechanics) that can compute the vibrational spectra and geometry for these complexes... Many Thanks ______________________________________________________________________ M.G. Govender Centre for Theoretical, Computational Chemistry and Vibrational Spectrscopy. Dept of Chemistry & Applied Chemistry University of Natal Private Bag x10 Dalbridge Durban South Africa Phone: +27 - 31 - 2601102 email : govendem@che.und.ac.za govendem@lourie.und.ac.za govendem@hoopoe.und.ac.za oo^o0ooo ooo0ooo ooo0ooo ______________________________________________________________________ From gmercier@mail.med.upenn.edu Fri Sep 20 08:30:15 1996 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.7.5/950822.1) id IAA00539; Fri, 20 Sep 1996 08:01:27 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.6.12/8.6.12) id IAA11575 for chemistry@www.ccl.net; Fri, 20 Sep 1996 08:03:25 -0400 From: "Gustavo A. Mercier Jr" Message-Id: <199609201203.IAA11575@mail.med.upenn.edu> Subject: Hondo 8.4, Namelists, & IRIX 5.3. New Behaviour? To: chemistry@www.ccl.net Date: Fri, 20 Sep 1996 08:03:24 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, CCLer's! I am porting Hondo 8.4 to an sgi box running IRIX 5.3. (Sorry, I don't have the f77 version with me.) I've done the same under IRIX 4.0.5f and IRIX 6.1 with little difficulty, but there appears to be some new behaviour in how NAMELISTS are handled under IRIX 5.3. I am able to compile and link with no problems using cc -w -c clkaix.c f77 -w -c -mips2 -Nl300 -O2 -Olimit 1500 -bytereclen -static *.f f77 -w -mips2 -Nl300 -O2 -Olimit 1500 -bytereclen -static -o hondo *.o But in running the samples I get a run time error (118) of bad namelist name. It appears that some Namelists that are not in the input must be read in. In fact, if I put the offending Namelists with no input like $FIL $END the program runs with apparently good results. This is different from the behaviour I experienced under IRIX 4.0.5f and IRIX 6.1 where the samples ran without modification. In fact, under IRIX 4.0.5f I compiled and linked with the same switches except that I used -G0. I can't use this switch (and I don't believe this is the culprit) because it is not compatible with the default -KPIC, unless I compile with the -non_shared switch. To use non_shared objects is not an option because we don't have the necessary libraries installed. Has anybody had the same experience either with HONDO 8.4 or GAMESS, hondo's cousin? Am I doing something different? Is there a switch to recover the previous behaviour? I am aware of the -bytereclen switch to change the record length from 4 bytes to 1 byte, but I don't believe this is the problem. Thank you for your kind help! G Mercier gmercier@mail.med.upenn.edu From Jeffrey.Gosper@brunel.ac.uk Fri Sep 20 09:30:17 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id IAA00775; Fri, 20 Sep 1996 08:59:26 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Fri, 20 Sep 1996 13:59:10 +0100 Date: Fri, 20 Sep 1996 13:59:05 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re_View2 now available for test. To: chemistry@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear all, I am pleased to announce that Re_View2 (for Win3.x and Windows95/NT) has made it to the point where I would like a few users to test it. If you have been making use of Re_View and wish to try the new facilities that Re_View2 offers (and are prepared to write a short report) then please contact me. Please note that the manual and help file have not been updated as yet. For further information on Re_View see: http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm For the new facilities that Re_View2 offers see: http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view2.htm PS: After a very late night working on a prototype Re_View3 I have come up with what I think are a couple of very interesting animations. They are of pericyclic rearrangements and include ORBITALS! See URL: http://www.brunel.ac.uk/depts/chem/ch241s/re_view/diels.htm for links to the animations. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From fabio@thomson.iqm.unicamp.br Fri Sep 20 10:30:16 1996 Received: from thomson.iqm.unicamp.br for fabio@thomson.iqm.unicamp.br by www.ccl.net (8.7.5/950822.1) id JAA00980; Fri, 20 Sep 1996 09:49:59 -0400 (EDT) Received: (from fabio@localhost) by thomson.iqm.unicamp.br (8.7.5/8.7.3) id KAA28870 for chemistry@www.ccl.net; Fri, 20 Sep 1996 10:51:44 -0300 (EST) From: Fabio Cesar Gozzo Message-Id: <199609201351.KAA28870@thomson.iqm.unicamp.br> Subject: CCL:Additional Keywords in CBS-Q calculations To: chemistry@www.ccl.net Date: Fri, 20 Sep 1996 10:51:44 -0300 (EST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Hi everybody, I'm trying to carry out some CBS-Q calculations using Gaussian 94. If I just specify CBS-Q at the route section, the program uses a series of links. However, the defaults for these links is to use, for example, indirect scf procedure and this requires a large amount of disk space. My question is: How can I specify additional keywords (like scf=direct) in CBS-Q calculations ? I know I can write the links manually, but this method doesn't allow me to calculate the empirical corrections. Any help will be very much appreciated. Thanks in advance, Fabio Gozzo fabio@iqm.unicamp.br From grzybek@athena.chemie.uni-erlangen.de Fri Sep 20 10:50:30 1996 Received: from faui40.informatik.uni-erlangen.de for grzybek@athena.chemie.uni-erlangen.de by www.ccl.net (8.7.5/950822.1) id KAA01176; Fri, 20 Sep 1996 10:27:23 -0400 (EDT) Received: from pctc.chemie.uni-erlangen.de (pctc.chemie.uni-erlangen.de [131.188.120.2]) by immd4.informatik.uni-erlangen.de with SMTP id QAA18272 (8.7.6/7.5b-FAU); Fri, 20 Sep 1996 16:26:05 +0200 (MET DST) Received: from athena.chemie.uni-erlangen.de by pctc.chemie.uni-erlangen.de (AIX 3.2/UCB 5.64/4.03) id AA24357; Fri, 20 Sep 1996 16:26:08 +0200 Received: from localhost by athena.chemie.uni-erlangen.de via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) id QAA20989; Fri, 20 Sep 1996 16:25:47 +0200 Date: Fri, 20 Sep 1996 16:25:45 +0200 (MDT) From: Stefan Grzybek To: "Gustavo A. Mercier Jr" Cc: chemistry@www.ccl.net Subject: Re: CCL:Hondo 8.4, Namelists, & IRIX 5.3. New Behaviour? In-Reply-To: <199609201203.IAA11575@mail.med.upenn.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Gustavo, I don't know if this is related to your problem, but there are some fortran patches for 5.3. One thing I had problems with is the index-function which is supposed to return 2 or 4 bytes, depending on the context. Under 'native' 5.3 this didn't work as expected. If you haven't yet installed them, you may try patch #820 and #872. Stefan --- | Stefan Grzybek email: grzybek@athena.chemie.uni-erlangen.de | | http://athena.chemie.uni-erlangen.de/~grzybek | | Universitaet Erlangen, Institut fuer Physikalische und Theo- | | retische Chemie, Egerlandstr. 3, D-91058 Erlangen, Germany | | Voice: +49 +9131 857318, Fax: +49 +9131 858307 | From jerzy@tiger.jsums.edu Fri Sep 20 21:30:27 1996 Received: from tiger.jsums.edu for jerzy@tiger.jsums.edu by www.ccl.net (8.7.5/950822.1) id UAA04930; Fri, 20 Sep 1996 20:49:38 -0400 (EDT) Received: by tiger.jsums.edu (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id TAA16460; Fri, 20 Sep 1996 19:59:19 -0500 Date: Fri, 20 Sep 1996 19:59:19 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) Message-Id: <199609210059.TAA16460@tiger.jsums.edu> To: CHEMISTRY@www.ccl.net Subject: COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS Dear Colleague: I would like to inform you of an exciting new computational chemistry book series called COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS. 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