From chemistry-request@server.ccl.net Mon Aug 19 12:42:50 2002 Received: from aguila.dti.udec.cl ([152.74.16.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g7JGgnI04605 for ; Mon, 19 Aug 2002 12:42:49 -0400 Received: (qmail 28432 invoked from network); 19 Aug 2002 16:41:55 -0000 Received: from andes.dpi.udec.cl (HELO udec.cl) ([127.0.0.1]) (envelope-sender ) by 0 (qmail-ldap-1.03) with SMTP for ; 19 Aug 2002 16:41:55 -0000 Message-ID: <3D612008.AD9BCBE1@udec.cl> Date: Mon, 19 Aug 2002 12:42:47 -0400 From: "Dr. Antonio Buljan" X-Mailer: Mozilla 4.7C-CCK-MCD {C-UDP; EBM-APPLE} (Macintosh; I; PPC) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: Bond dissociation curves for H2. Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Netters.... I'm try to reproduce the bond dissociation curves for H2 molecule using different methods, namely, RHF and UHF. These curves appear on page 114 of book's Jensen "Introduction of Computational Chemistry". However, I canīt reproduce the UHF curve. For both methods (RHF and UHF) and have identical curves. I know the solution for this problem: reducing the MO symmetries to Civ. However, I don't know how to do this with Gaussian 94. Someone can help me? Sincerely Yours... Antonio Buljan From chemistry-request@server.ccl.net Mon Aug 19 09:30:39 2002 Received: from web14503.mail.yahoo.com ([216.136.224.66]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g7JDUcI27948 for ; Mon, 19 Aug 2002 09:30:38 -0400 Message-ID: <20020819133033.25494.qmail@web14503.mail.yahoo.com> Received: from [129.22.129.27] by web14503.mail.yahoo.com via HTTP; Mon, 19 Aug 2002 06:30:33 PDT Date: Mon, 19 Aug 2002 06:30:33 -0700 (PDT) From: Suman Chakravarti Subject: 2D to 3D conversion To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Dr. Willighagen, Converting connectivity tables of non ring structures to 3D coordinates is simple (or at least not as complicated as rings). This takes only to convert the connectivity to Z-matrix (internal coordinates) and then convert the Z-matrix entries to cartesian coordinates. You can get source codes (which you have to modify to suite your needs) in Babel web site to accomplish both of these tasks. For conversion of the Z matrix to cartesian coordinate the routine is int2cart(), this is in C. During building the Z matrix part one should take care to minimize crowding of atoms. regards Suman __________________________________________________ Do You Yahoo!? HotJobs - Search Thousands of New Jobs http://www.hotjobs.com From chemistry-request@server.ccl.net Tue Aug 20 04:01:54 2002 Received: from techunix.technion.ac.il ([132.68.1.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7K81oI25890 for ; Tue, 20 Aug 2002 04:01:53 -0400 Received: from ch507b.tx (unknown [132.68.96.220]) by techunix.technion.ac.il (Postfix) with ESMTP id 04A55153E5 for ; Tue, 20 Aug 2002 11:01:47 +0300 (IDT) Message-Id: <5.0.2.1.0.20020820101046.00a23da0@tx> X-Sender: chmonica@tx X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Tue, 20 Aug 2002 10:18:48 +0200 To: chemistry@ccl.net From: Monica Kosa Subject: ECP and Basis sets for Pt Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hello All, I'm trying to find out an appropriate ecp/basis set for calculation (geometry + electronic structure) of Pt complex (containing C, Si, H and of course Pt atoms). The literature offers a variety of ecps/basis sets. Do you have preferable one? Thanks, Monica chmonica@tx.technion.ac.il From chemistry-request@server.ccl.net Tue Aug 20 03:30:57 2002 Received: from luc.ac.be ([193.190.2.30]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7K7UvI25104 for ; Tue, 20 Aug 2002 03:30:57 -0400 Received: from sbg-ts (localhost [127.0.0.1]) by luc.ac.be (8.9.3/8.9.3) with SMTP id JAA25952 for ; Tue, 20 Aug 2002 09:30:52 +0200 (MET DST) Date: Tue, 20 Aug 2002 09:30:52 +0200 (MET DST) Message-Id: <200208200730.JAA25952@luc.ac.be> X-Sender: lucp1381@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: 3-D plot of PES Hi, does anyone what program can create a nice picture of a potential energy surface (X-axis, Y-axis and value) on a WinNT environment ? I'm trying to use Excell, but it gives very strange pictures. If anyone knows of a freeware or shareware program that can do this, please don't hesitate to tell me ;-) Thanks in advance ! Serge ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Tue Aug 20 11:49:31 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7KFnUI09641 for ; Tue, 20 Aug 2002 11:49:31 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id g7KFnPY28923 for ; Tue, 20 Aug 2002 11:49:30 -0400 (EDT) Date: Tue, 20 Aug 2002 11:49:23 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net Subject: 02.09.06 Meeting on the computer Grid and computer Visualization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Tue, 20 Aug 2002 16:36:32 +0100 (BST) From: dr.horsfield@physics.org Subject: Meeting on the computer Grid and computer Visualization Hi, On September 6th, there will be a meeting on the use of the computer Grid and computer visualization in Physics at the Institute of Physics in London. Details can be found at: http://physics.iop.org/IOP/Confs/GCC/ Cheers, Andrew *--------------------------------------------------* Andrew Horsfield dr.horsfield@physics.org Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom Phone:+44-(0)20-7679-3500 FAX:+44-(0)20-7679-1360 *--------------------------------------------------* From chemistry-request@server.ccl.net Tue Aug 20 20:56:23 2002 Received: from csun.edu ([130.166.1.55]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7L0uNQ08281 for ; Tue, 20 Aug 2002 20:56:23 -0400 Received: from csun.edu (s215n078.csun.edu [130.166.215.78]) by csun.edu (8.9.3 (MessagingDirect 1.0.4)/8.9.3) with ESMTP id RAA578922 for ; Tue, 20 Aug 2002 17:56:22 -0700 (PDT) Message-ID: <3D62E5A3.7744D557@csun.edu> Date: Tue, 20 Aug 2002 17:58:11 -0700 From: Mahboob Mohammad Organization: CSU Northridge X-Mailer: Mozilla 4.77 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Properties of calcium carbide Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear sir, I will appreciate very much if you could let me know the resistivity and crystal structure of calcium carbide. Thank you, M. Mohammad, Visiting Professor, CSU northridge, California. e-mail mahboob.mohammad@csun.edu From chemistry-request@server.ccl.net Tue Aug 20 21:17:57 2002 Received: from compton.acpub.duke.edu ([152.3.233.74]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7L1HvQ09725 for ; Tue, 20 Aug 2002 21:17:57 -0400 Received: from CONCORDIA (concordia.lib.duke.edu [152.16.191.233]) by compton.acpub.duke.edu (8.12.4/8.12.4/Duke-5.0.0) with SMTP id g7L1HkfY016055; Tue, 20 Aug 2002 21:17:51 -0400 (EDT) X-Originating-IP: 152.3.169.5 X-Mailer: MyDuke.com X-Originator-Info: jz7@acpub From: To: Subject: Question about Macromodel (inbedded in Maestro) Date: Tue, 20 Aug 2002 21:14:52 -0400 Message-ID: <018d01c248b0$273cb890$eabf1098@CONCORDIA> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Thread-Index: AcJIsCc6n8wMoe+zQQ2wcpxr/F12rQ== Content-Class: urn:content-classes:message X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Dear all, Today I met a frustrating question when I use Macromodel(inbedded in Maestro). I added some parameters to mm3.fld. Then when I want to do minimization in mm3 force field. It always gives such erroe information. "Geometry dependent parameters MUST be immediately preceded by their exact non-GD counterparts in all force field substructures." The parameters I added is the following: C Ru octahedral OPT 9 N2-Z0-N2 -2 cA 1 2 3 90.0000 50.0000 1 1 2 2.0812 2.6837 2.6941 1 1 C2 1.3384 6.6089 -1.9191 1 1 3 0.0000 0.0000 c1 1 3 0.0000 0.0000 2 1 2 3 180.0000 0.1760 c2 1 2 3 91.0907 0.5638 2 C2 1 2 123.8054 0.7195 4 2 1 C2 C2 -2.8131 2.4143 0.0000 4 2 1 C2 C3 0.0000 -0.7477 0.0000 c4 1 2 3 C2 0.0001 0.0000 0.0000 54 -0.2608 0.0000 0.0000 -3 C Ru ligand HTOO 9 Z0-N2 -2 1 2 H3 1.0285 6.4644 -1.6442 2 1 2 H3 143.7801 0.0578 4 1 2 C2 H1 0.0000 10.4379 0.0000 Can someone help me with this error? I guess it's something about the format. Is that correct? Thanks a lot! Best regards, Jenny