From chemistry-request@ccl.net Wed Aug 25 00:02:38 2004 Received: from alf.chem.usyd.edu.au (alf.chem.usyd.edu.au [129.78.76.34]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7P52aSD021573 for ; Wed, 25 Aug 2004 00:02:36 -0500 Received: from localhost by alf.chem.usyd.edu.au (5.65v4.0/1.1.19.2/16Dec99-0159PM) id AA10475; Wed, 25 Aug 2004 15:11:09 +1000 Date: Wed, 25 Aug 2004 15:11:08 +1000 (EST) From: Dai Hibbs To: CHEMISTRY{at}ccl.net Subject: CCL:Gaussian03 on G5 dual Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, This is probably a question that has been asked and answered many times, but has anyone had any success at getting G03 running and optimized on a MacG5 dual? Any advice re: compilers, makefile or code changes would be greatly appreciated. Many Thanks Dai ****************************************************************************** Dai Hibbs Phone: (61)-2-9036 9122 School of Chemistry Fax: (61)-2-9351 3329 University of Sydney e-mail: d.hibbs{at}chem.usyd.edu.au NSW 2006 Australia www.chem.usyd.edu.au ****************************************************************************** From chemistry-request@ccl.net Wed Aug 25 08:04:41 2004 Received: from prserv.net (asmtp2.prserv.net [32.97.166.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7PD4eAC018733 for ; Wed, 25 Aug 2004 08:04:40 -0500 Received: from attglobal.net (dhcp065-026-183-145.indy.rr.com[65.26.183.145]) by prserv.net (asmtp2) with SMTP id <2004082513132525200dreu6e> (Authid: usinet.jmmckel); Wed, 25 Aug 2004 13:13:25 +0000 Message-ID: <412C3C15.100D3967$at$attglobal.net> Date: Wed, 25 Aug 2004 08:13:25 +0100 From: john Reply-To: jmmckel$at$attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry$at$ccl.net Subject: Converting cartesian gradients to Z-matrix gradients Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=3.3 required=7.5 tests=DATE_IN_PAST_03_06, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Folks, I am looking convert a set of cartesian gradients into internal gradients in a Z-matrix format. I do have the Z-matrix form of the corresponding cartesian coordinates.. Any suggesstions as to where some code to do this would be most appreciated. Many thanks for your suggestions! John McKelvey From chemistry-request@ccl.net Wed Aug 25 12:19:18 2004 Received: from capone.concordia.ca (capone.Concordia.CA [132.205.7.82]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7PHJGMG031735 for ; Wed, 25 Aug 2004 12:19:16 -0500 Received: from alcor.concordia.ca (root)at(alcor.Concordia.CA [132.205.7.51]) by capone.concordia.ca (8.13.1/8.13.1) with ESMTP id i7PHRtXU025379 for ; Wed, 25 Aug 2004 13:27:59 -0400 Received: from localhost (nul-imp@localhost [127.0.0.1]) by alcor.concordia.ca (8.13.1/8.13.1) with ESMTP id i7PHRrK5507348 for ; Wed, 25 Aug 2004 13:27:55 -0400 (EDT) Received: from upsilon.Concordia.CA (upsilon.Concordia.CA [132.205.24.149]) by alcor.concordia.ca (IMP) with HTTP for ; Wed, 25 Aug 2004 13:27:53 -0400 Message-ID: <1093454873.412ccc1955405)at(alcor.concordia.ca> Date: Wed, 25 Aug 2004 13:27:53 -0400 From: leizhang)at(alcor.concordia.ca To: chemistry)at(ccl.net Subject: atomic charges for excited states MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 132.205.24.149 X-Scanned-By: MIMEDefang 2.35 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, We are dealing with radical cation using MCSCF with GAMESS. It is always the set of atomic charges for ground state that is printed out in the log file. How could I get atomic charges (Lowdin) corresponding to the excited state also. Is it doable using GAMESS? Doesn't anybody ever calculate atomic charges for excited state? Any suggestions and/or comments will be really appreciated. Best regards, Lei Zhang -- -- ================================================ CERMM(Centre for Research in Molecular Modeling) Department of Chemistry and Biochemistry Concordia University (Loyola Campus) ================================================