From chemistry-request@www.ccl.net Wed Dec 2 09:11:16 1998 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00153 Wed, 2 Dec 1998 09:11:16 -0500 (EST) Received: from msnet.mathstat.uoguelph.ca (msnet.mathstat.uoguelph.ca [131.104.32.59]) by ccshst09.cs.uoguelph.ca (8.8.6/8.8.6) with ESMTP id JAA14226 for ; Wed, 2 Dec 1998 09:11:13 -0500 (EST) Received: from MSNET/SpoolDir by msnet.mathstat.uoguelph.ca (Mercury 1.40); 2 Dec 98 09:08:40 -0500 Received: from SpoolDir by MSNET (Mercury 1.40); 2 Dec 98 09:08:00 -0500 From: "William R. Smith" Organization: Math & Stats, University of Guelph To: chemistry@www.ccl.net Date: Wed, 2 Dec 1998 09:07:56 -500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Fifth International Conference on Chemical Structures - Priority: normal In-reply-to: <8E13FBBA26A9DA119ED400A0C9AB2CE55A7806@shepherd.mdli.com> X-mailer: Pegasus Mail for Windows (v2.54) Message-ID: Am I unique in disliking having to "register" on a site like the one that this message directs me to, before I can read the info? > > > > You will find information about the conference and for submitting > abstracts at the following URL. > > http://ChemWeb.com/conference/5iccs/5iccs.html Best Regards, W. R. Smith Professor Dept. of Mathematics and Statistics and School of Engineering University of Guelph FAX: 519-837-0221 Guelph, Ontario Tel: 519-824-4120, ext. 3038 CANADA N1G 2W1 From chemistry-request@www.ccl.net Wed Dec 2 12:26:24 1998 Received: from toucan.phy.bris.ac.uk (toucan.phy.bris.ac.uk [137.222.30.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA09735 Wed, 2 Dec 1998 12:26:06 -0500 (EST) Received: from localhost (guido@localhost) by toucan.phy.bris.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via SMTP id RAA01712 for ; Wed, 2 Dec 1998 17:25:12 GMT Date: Wed, 2 Dec 1998 17:25:12 +0000 (BST) From: Guido Germano Sender: guido@toucan.phy.bris.ac.uk To: Computational Chemistry List Subject: g94: shmget failed on SGI O2000 Message-ID: Organization: Physics Department University of Bristol MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Two days ago I compiled g94 D4 on a SGI Origin 2000 running IRIX 6.5.1. The same geometry optimizations that run fine on an IBM core dump after two steps in l301 with "shmget failed" as the last line of the output file. If restarted from the chk, they do other two steps, then core dump again, and so on. I have "unlimit" in my .login before I source g94.login. Increasing %mem is no help (the default of 4000000 words is enough anyway). The Origin has 8 processors with 1 GB of RAM. I searched the CCL archives and found the same question being asked about g92, but no answer. So far no answer from help@gaussian either. Guido Germano University of Bristol, +44-117-928 9000 ext. 8755 http://www.phy.bris.ac.uk/staff/germano_g.html From chemistry-request@www.ccl.net Wed Dec 2 13:36:45 1998 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA19157 Wed, 2 Dec 1998 13:36:35 -0500 (EST) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id QAA21885 for ; Wed, 2 Dec 1998 16:35:54 -0200 (BDB) From: Marcio Cyrillo - pos Received: from huckel.ifi.unicamp.br(143.106.72.134) via SMTP by lua.ifi.unicamp.br, id smtpdaavxua; Wed Dec 2 16:35:49 1998 Received: (from cyrillo@localhost) by huckel.ifi.unicamp.br (8.8.6/8.8.6) id QAA01259 for CHEMISTRY@www.ccl.net; Wed, 2 Dec 1998 16:35:48 -0200 (BDB) Message-Id: <199812021835.QAA01259@huckel.ifi.unicamp.br> Subject: mopac new features To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Wed, 2 Dec 1998 16:35:48 -0200 (BDB) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear All, I just would like to let you know that I corrected some issues in the version of mopac that I had modified. The keyword ORTOGONAL has been changed to a new one called backvectors and now I am sure I am not mixing the things up. Please, everyone that have been visiting the site, should come over once again! Regards, Marcio. http://www.ifi.unicamp.br/~cyrillo/mopac6 From chemistry-request@www.ccl.net Wed Dec 2 15:33:01 1998 Received: from nic.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA21154 Wed, 2 Dec 1998 15:33:00 -0500 (EST) Received: (qmail 7345 invoked from network); 2 Dec 1998 20:32:56 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 2 Dec 1998 20:32:56 -0000 Received: from [150.140.159.91] by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA03124; Wed, 2 Dec 1998 23:31:10 +0200 Message-Id: <3665A4BD.72C3091F@physics.upatras.gr> Date: Wed, 02 Dec 1998 22:36:13 +0200 From: chris X-Mailer: Mozilla 4.04 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: G94 two electron integrals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello to everybody I wonder if anyone knows how to make Gaussian94 to print out the two electron integrals, and especially the coulomb and exchange integrals thaks in advance From chemistry-request@www.ccl.net Wed Dec 2 19:29:03 1998 Received: from ex1.ncsa.uiuc.edu (ex1.ncsa.uiuc.edu [141.142.3.16]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA22523 Wed, 2 Dec 1998 19:29:03 -0500 (EST) Received: from mx1.ncsa.uiuc.edu (mx1.ncsa.uiuc.edu [141.142.3.15]) by ex1.ncsa.uiuc.edu (8.9.1a/8.8.8) with ESMTP id SAA22375 for ; Wed, 2 Dec 1998 18:29:04 -0600 (CST) Received: from mckelvey (mckelvey.ncsa.uiuc.edu [141.142.41.30]) by mx1.ncsa.uiuc.edu (8.9.1a/8.8.8) with SMTP id SAA27385 for ; Wed, 2 Dec 1998 18:29:04 -0600 (CST) Message-Id: <3.0.5.32.19981202182935.00a91990@pop.ncsa.uiuc.edu> X-Sender: mckelvey@pop.ncsa.uiuc.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Wed, 02 Dec 1998 18:29:35 -0600 To: chemistry@www.ccl.net From: John McKelvey Subject: Chemical Modeling Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-md5sum: 20c961479943946a8952425f9e9e0088 X-md5sum-Origin: mx1.ncsa.uiuc.edu CClers: Can anyone point me to a Partial Least Squares code that might run under NT? this is needed for fitting chemical models to properties computed with MOPAC. If source might be available that would help. Thanks! John McKelvey NCSA