From chemistry-request@www.ccl.net Sat Mar 13 09:42:07 1999 Received: from catios.udea.edu.co ([200.24.20.180]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA28122 Sat, 13 Mar 1999 09:40:41 -0500 (EST) Received: from lab-carb-059.udea.edu.co (lab-carb2-059.udea.edu.co [200.24.16.227]) by catios.udea.edu.co (8.8.7/8.8.7) with SMTP id JAA08756 for ; Sat, 13 Mar 1999 09:37:13 -0500 Message-Id: <3.0.6.32.19990313093428.00795100@catios.udea.edu.co> X-Sender: alemoe@catios.udea.edu.co X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Sat, 13 Mar 1999 09:34:28 -0500 To: chemistry@www.ccl.net From: Alejandro Montoya Subject: Trasition State Theory Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLs: Currently, I am studying the kinetic of a heterogeneous system GAS-SOLID and I am not sure whether transition state theory could be applied to this system. Can Eyring's equation be applied to this system and get the activation parameters? I will be very grateful if someone share your experience and could help me with some good references or suggestions about it. I will give a summarize to CCls readers. Thanks in advance Alejandro Montoya Alemoe@catios.udea.edu.co Ph.D. Student. Research group on carbochemistry. University of Antioquia From chemistry-request@www.ccl.net Thu Mar 11 04:34:26 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA26143 Thu, 11 Mar 1999 04:34:25 -0500 (EST) From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id KAA28668 for ; Thu, 11 Mar 1999 10:41:44 +0100 (MET) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id EAA01478 for CHEMISTRY@www.ccl.net;Thu, 11 Mar 1999 04:32:10 -0500 ("EST) X-OpenMail-Hops: 5 Date: Thu, 11 Mar 1999 10:34:29 +0100 X-OpenMail-Transport-Id: <03DC936E78E2508D/NL/400net/DSM/36E78D12.10DD.628C.000> Message-Id: <"36E78D12.10DD.628C.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL:G9x under IRIX 6.5 ? MIME-Version: 1.0 TO: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi, 1) Is Gaussian9x (94 in particular) available under irix 6.5? 2) If not, has anyone ever tried to compile it under irix 6.5? I would just like to know these things before spending days and nights recompiling the program... thanks in advance, Steven ------------------------------------------------------ Steven Creve DSM Research P.O. Box 18 NL 6160 MD Geleen, The Netherlands phone: ++31 46 47 61297 E-mail: steven.creve@dsm-group.com ---------------------------------------------- From chemistry-request@www.ccl.net Thu Mar 11 10:14:43 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA18330 Thu, 11 Mar 1999 10:14:42 -0500 (EST) From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id QAA14316 for ; Thu, 11 Mar 1999 16:22:02 +0100 (MET) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id KAA27670 for CHEMISTRY@www.ccl.net;Thu, 11 Mar 1999 10:02:26 -0500 ("EST) X-OpenMail-Hops: 5 Date: Thu, 11 Mar 1999 14:28:49 +0100 X-OpenMail-Transport-Id: <02CF836E7C51108A/NL/400net/DSM/36E7C3CF.10DD.6993.000> Message-Id: <"36E7C3CF.10DD.6993.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL:PC-based modelling MIME-Version: 1.0 TO: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi, can anyone point me to some recent (1998 or 1999) papers about PC-based computational chemistry? thanks in advance, Steven From chemistry-request@www.ccl.net Thu Mar 11 10:56:32 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA27029 Thu, 11 Mar 1999 10:56:32 -0500 (EST) Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA18151 for ; Thu, 11 Mar 1999 10:56:33 -0500 (EST) Received: (from ccl@localhost) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) id KAA27016 Thu, 11 Mar 1999 10:56:29 -0500 (EST) Message-ID: X-Mailer: XFMail 1.3 [p0] on Solaris X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Resent-Date: Wed, 10 Mar 1999 14:04:29 -0500 Resent-Message-Id: <199903101904.OAA27971@xray6.chem.louisville.edu> Resent-From: (Aron U. Abraha) Date: Thu, 11 Mar 1999 10:56:29 -0500 (EST) Reply-To: chemistry-request@www.ccl.net Organization: Ohio Supercomputer Center/CCL Sender: ccl@www.ccl.net From: ccl@www.ccl.net To: chemistry@ccl.net Subject: FW: -----FW: <199903101904.OAA27971@xray6.chem.louisville.edu>----- Date: Wed, 10 Mar 1999 14:04:29 -0500 From: (Aron U. Abraha) Hello I am doing some energy calculations on crystal and was wondering if anybody could give me the force field parameters of the LJ type from biosym force field or how to get it from insight. My email is abr01@xray6.chem.louisville.edu --------------End of forwarded message------------------------- ---------------------------------- E-Mail: ccl@www.ccl.net Date: 11-Mar-99 Time: 10:55:47 This message was sent by XFMail ---------------------------------- From chemistry-request@www.ccl.net Thu Mar 11 12:16:35 1999 Received: from www0i.netaddress.usa.net (www0i.netaddress.usa.net [204.68.24.38]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA15900 Thu, 11 Mar 1999 12:16:34 -0500 (EST) Received: (qmail 24104 invoked by uid 60001); 11 Mar 1999 17:16:33 -0000 Message-ID: <19990311171633.24103.qmail@www0i.netaddress.usa.net> Received: from 204.68.24.38 by www0i via web-mailer(M3.0.0.11) on Thu Mar 11 17:16:33 GMT 1999 Date: 11 Mar 99 17:16:33 BST From: Kevin Kincaid To: chemistry@www.ccl.net Subject: Symmetry problems in G98 X-Mailer: USANET web-mailer (M3.0.0.11) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id MAA15905 Hi All! I am running a RHF/6-31G(d) calculation (with G98) on Fe-C5H5 and have had problems in getting the SCF to converge. I have tried using SCF=QC, but it failed to converge during the optimisation. I then created a new z-matrix and tried using SCF=QC on the new coordinates, however I got the following output : Density matrix breaks symmetry, PCut= 7.47D-07 Density has only Abelian symmetry. Gradient too large for Newton-Raphson or scaled steepest descent -- use steepest descent instead. Density matrix breaks symmetry, PCut= 7.47D-07 Rerun with SCF=IntRep. Error termination via Lnk1e in C:\G98W\l508.exe. Using SCF=QC with symmetry=loose had no effect either. Has anyone any ideas on what is happening and how to overcome this problem? Thanks in advance, Kevin. ____________ Kevin Kincaid chemistry.forums@usa.net Dublin City University, Ireland ____________________________________________________________________ Get free e-mail and a permanent address at http://www.netaddress.com/?N=1