From chemistry-request@server.ccl.net Wed Dec 2 09:15:10 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 JAA31382 for ; Wed, 2 Dec 1998 09:15:09 -0500 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@server.ccl.net Wed Dec 2 10:14:46 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 KAA31397 for ; Wed, 2 Dec 1998 10:14:46 -0500 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA00693 Wed, 2 Dec 1998 10:10:42 -0500 (EST) Received: (from root@localhost) by swan2.uspnet.usp.br (8.9.1a/8.9.1) id NAA28632 for chemistry@www.ccl.net; Wed, 2 Dec 1998 13:08:00 -0200 (EDT) Date: Wed, 2 Dec 1998 13:08:00 -0200 (EDT) From: Super-User Message-Id: <199812021508.NAA28632@swan2.uspnet.usp.br> To: chemistry@www.ccl.net Subject: Mail recuperado From chemistry-request@www.ccl.net Tue Dec 1 15:37 EDT 1998 Received: from mailhub.usp.br (mailhub.usp.br [143.107.253.60]) by swan2.uspnet.usp.br (8.9.1a/8.9.1) with SMTP id PAA07599 for ; Tue, 1 Dec 1998 15:37:07 -0200 (EDT) Received: (qmail 13029 invoked from network); 1 Dec 1998 18:41:23 -0000 Received: from quim.iq.usp.br (143.107.46.101) by mailhub.usp.br with SMTP; 1 Dec 1998 18:41:23 -0000 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by quim.iq.usp.br (8.6.10/SPARC10-IQ2.0) with ESMTP id PAA22838; Tue, 1 Dec 1998 15:27:21 -0200 Received: (from daemon@localhost) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) id MAA03348 Tue, 1 Dec 1998 12:09:46 -0500 (EST) Received: from hercules.telenet-ops.be (hercules.telenet-ops.be [195.130.132.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA03267 Tue, 1 Dec 1998 12:07:13 -0500 (EST) Received: from a.pandora.be ([195.130.139.203]) by hercules.telenet-ops.be (Netscape Messaging Server 3.6) with SMTP id AAA1B45 for ; Tue, 1 Dec 1998 18:07:08 +0100 Message-ID: <36642343.480E@pandora.be> Date: Tue, 01 Dec 1998 18:11:31 +0100 From: Violon Daniel X-Reply-To: comed@pandora.be X-Mailer: Mozilla 3.01 [nl]C-PAN1 (Win95; I) To: chemistry@www.ccl.net Subject: CCL:M:mopac7/cosmo Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk X-Caution: User has inserted an Explicit Reply-To Content-Type: Content-Length: >From Daniel VIOLON Belgium comed@pandora.be Subject: COSMO in MOPAC7 (DOS) Hello! I would like to use COSMO on molecules containing approximatively 65 atoms ("heavy" and "light" together). Apparently, the COSMO routine (available in the free downloadable MOPAC7 for DOS) does not work for molecules containing more than 50 atoms (producing an error message and returning to the C prompt), although AM1 and MNDO work normally for my larger molecules, without the COSMO keywords. This COSMO properly handles smaller molecules (Klamt's glycine testrun is OK). Am I missing something important? Is there any place where a MOPAC7 version could be found with a COSMO module able to work with the required number of atoms (approximatively maximum 65) for DOS or even WIN95, without having to recompile the code, not being a native programmer? Thank you very much for helping! Daniel comed@pandora.be -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: chemistry-request@www.ccl.net -- Original Sender From: Address: comed@pandora.be CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From chemistry-request@server.ccl.net Wed Dec 2 10:14:52 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 KAA31409 for ; Wed, 2 Dec 1998 10:14:51 -0500 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA00695 Wed, 2 Dec 1998 10:10:51 -0500 (EST) Received: (from root@localhost) by swan2.uspnet.usp.br (8.9.1a/8.9.1) id NAA29109 for chemistry@www.ccl.net; Wed, 2 Dec 1998 13:08:41 -0200 (EDT) Date: Wed, 2 Dec 1998 13:08:41 -0200 (EDT) From: Super-User Message-Id: <199812021508.NAA29109@swan2.uspnet.usp.br> To: chemistry@www.ccl.net Subject: Mail recuperado From chemistry-request@www.ccl.net Tue Dec 1 14:05 EDT 1998 Received: from mailhub.usp.br (mailhub.usp.br [143.107.253.60]) by swan2.uspnet.usp.br (8.9.1a/8.9.1) with SMTP id OAA09240 for ; Tue, 1 Dec 1998 14:04:55 -0200 (EDT) Received: (qmail 30863 invoked from network); 1 Dec 1998 16:36:23 -0000 Received: from www.ccl.net (HELO www.ccl.net) (192.148.249.5) by mailhub.usp.br with SMTP; 1 Dec 1998 16:36:23 -0000 Received: (from daemon@localhost) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) id JAA01380 Tue, 1 Dec 1998 09:16:55 -0500 (EST) Received: from camd1.kkpcr.re.kr (camd1.kkpcr.re.kr [134.75.174.101]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA01238 Tue, 1 Dec 1998 09:03:48 -0500 (EST) Received: (from jeonghy@localhost) by camd1.kkpcr.re.kr (8.8.6H1/8.8.6) id XAA08815 for chemistry@www.ccl.net; Tue, 1 Dec 1998 23:04:26 -0900 (PST) From: Ho Young Jeong Message-Id: <199812020804.XAA08815@camd1.kkpcr.re.kr> Subject: CCL:cohesive energy density from MD To: chemistry@www.ccl.net Date: Tue, 1 Dec 1998 23:04:26 -0900 (PST) X-Mailer: ELM [version 2.4 PL25] Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk Content-Type: Content-Length: Dear CCL user: I'm looking for the references to calculate cohesive energy density (CED) from MD. CED value computed by my own code is so far from the experimental one. There are several problem in the code, but I suspect the equation to obtain it from the radial distribution function of MD trajectory. Please let me know the introductory books, reviews or papers in this field. Thank you in advance, Ho Young Jeong Kumho Chemical Lab., Korea. -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: chemistry-request@www.ccl.net -- Original Sender From: Address: jeonghy@camd1.kkpcr.re.kr CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From chemistry-request@server.ccl.net Wed Dec 2 12:30:19 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 MAA31443 for ; Wed, 2 Dec 1998 12:30:18 -0500 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@server.ccl.net Wed Dec 2 13:40:41 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 NAA31459 for ; Wed, 2 Dec 1998 13:40:41 -0500 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@server.ccl.net Wed Dec 2 15:36:59 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 PAA31497 for ; Wed, 2 Dec 1998 15:36:59 -0500 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@server.ccl.net Wed Dec 2 19:33:03 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 TAA31540 for ; Wed, 2 Dec 1998 19:33:03 -0500 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