From chemistry-request@server.ccl.net Wed Jun 7 05:59:11 2000 Received: from ant.chemie.fu-berlin.de (root@ant.chemie.fu-berlin.de [160.45.20.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA01067 for ; Wed, 7 Jun 2000 05:59:04 -0400 Received: (from leti@localhost) by ant.chemie.fu-berlin.de (8.9.3/8.9.3) id LAA31154; Wed, 7 Jun 2000 11:54:26 +0200 Date: Wed, 7 Jun 2000 11:54:25 +0200 (CEST) From: Leticia Gonzalez Herrero To: chemistry@server.ccl.net Subject: HF/DFT and dissociation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, maybe somebody can help me to clarify the following: If I want to describe the rupture of a covalent bond, it is known that RHF will lead to wrong dissociation energies while UHF will cure the energy problem but converges to an unphysical mixture of singlet and triplet states. Therefore, in general some other post-HF methods are used to describe dissociation. And what happens if I use DFT? Is DFT, restricted or unrestricted able to describe the dissocation of a covalent bond? Many thanks in advance. I will summarize if there is enough interest. Best regards, Leticia =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= Dr. Leticia Gonzalez Tel: ()49 30 838 520 97 Freie Universitaet Berlin Fax: ()49 30 838 547 92 Institut fuer Chemie Room: 35.17 Takustrasse 3 leti@chemie.fu-berlin.de D-14195 Berlin http://userpage.chemie.fu-berlin.de/~leti =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= If you find a solution and become attached to it, the solution may become your next problem. From chemistry-request@server.ccl.net Wed Jun 7 12:20:29 2000 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA03699 for ; Wed, 7 Jun 2000 12:20:25 -0400 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id NAA19179 for ; Wed, 7 Jun 2000 13:13:23 -0300 (BSC) Received: (from daemon@localhost) by ifi.unicamp.br (8.9.3/8.9.3) id NAA01408 for ; Wed, 7 Jun 2000 13:13:20 -0300 (BSC) Received: from sala18.ifi.unicamp.br(143.106.72.138), claiming to be "pasteur" via SMTP by lua.ifi.unicamp.br, id smtpdAAAa000Ls; Wed Jun 7 13:13:13 2000 From: "Scheila" To: Subject: Spartan error Date: Wed, 7 Jun 2000 13:07:57 -0300 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear CCL members, I'm trying to calculate the optimization geometry of a molecule of about 100 atoms, considering the presence of a solvent and applying the semi empirical PM3 method. I submitted this job in the spartan program and an error occurred during the calculation. The info file give a message that the number of the error was 139. Has anyone idea of the meaning of this code number? Which kind of spartan error has the number 139? Thanks in advance Scheila Braga IFGW-DFA-UNICAMP Campinas - Brasil scheila@ifi.unicamp.br From chemistry-request@server.ccl.net Wed Jun 7 12:46:34 2000 Received: from eeyore.cc.uic.edu (eeyore.cc.uic.edu [128.248.171.51]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA03826 for ; Wed, 7 Jun 2000 12:46:34 -0400 Received: from webmail.uic.edu (webmail.cc.uic.edu [128.248.121.50]) by eeyore.cc.uic.edu (8.9.3/8.9.3) with ESMTP id LAA06034 for ; Wed, 7 Jun 2000 11:41:54 -0500 (CDT) X-WebMail-UserID: debbiem@uic.edu Date: Wed, 7 Jun 2000 11:40:20 -0500 Sender: Debbie Mulhearn From: Debbie Mulhearn To: CCL X-EXP32-SerialNo: 00002696 Subject: Dock and Heme parameters... Message-ID: <393FCF3E@webmail.uic.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61 Dear CCLers, I am a new Dock user, and I'm trying to dock ligands to a heme protein. However, DOCK4.0 doesn't have parameters for the iron in the heme. Does anyone know the correct parameters needed? If anyone has successfully docked ligands to a receptor containing heme groups I'd appreciate any info needed to properly handle the heme. Thanks! Debbie ====================================================================== Debbie Mulhearn, Ph.D. University of Illinois at Chicago Center for Pharm. Biotechnology 900 S. Ashland Ave., m/c 870 Chicago, IL 60607 Phone: (312)996-5388 Fax: (312)413-9303 email: debbiem@uic.edu ======================================================================