From chemistry-request@ccl.net Tue Mar 9 11:21:53 2004 Received: from intranet.anorg.chemie.tu-muenchen.de (intranet.anorg.chemie.tu-muenchen.de [129.187.117.222]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i29GLnjs003024 for ; Tue, 9 Mar 2004 11:21:50 -0500 Received: from mail.anorg.chemie.tu-muenchen.de (localhost [127.0.0.1]) by intranet.anorg.chemie.tu-muenchen.de (8.11.6/8.11.6/SuSE Linux 0.5) with SMTP id i29HNrx15102 for ; Tue, 9 Mar 2004 18:23:53 +0100 From: Alexander Zeller Received: from 129.187.245.59 (SquirrelMail authenticated user zeller) by intranet.anorg.chemie.tu-muenchen.de with HTTP; Tue, 9 Mar 2004 18:23:53 +0100 (CET) Message-ID: <1126.129.187.245.59.1078853033.squirrel{at}intranet.anorg.chemie.tu-muenchen.de> Date: Tue, 9 Mar 2004 18:23:53 +0100 (CET) Subject: Error in GAUSSIAN Freq Calculation To: X-Priority: 3 Importance: Normal X-MSMail-Priority: Normal X-Mailer: SquirrelMail (version 1.2.7) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 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 Dear CCLers, I have a problem running a frequency calculation for a large molecule (130 atoms,B3LYP/6-31g* + pseudopotential for the metal center) with GAUSSIAN98 A.11 on a 64-bit Itanium2-system (4 processors). It stops with the following error: 405 vectors were produced by pass 0. AX will form 405 AO Fock derivatives at one time. 404 vectors were produced by pass 1. 402 vectors were produced by pass 2. Erroneous read. Read -1 instead of 2147929056. fd = 3 readwa-readm The problem seems to be the rwf-File, the calculation stops when GAUSSIAN attempts to access the rwf-File. As far as I know, there should be no limit for the size of the rwf-file on a 64-bit system. Also splitting the rwf-File in several files did not help. Does anyone have an idea what's the problem ? Are there any limits for pseudopotential calculations ? Thanks in advance Alexander Zeller (alexander.zeller{at}ch.tum.de) Department of Inorganic Chemistry Technical University Munich, Germany From chemistry-request@ccl.net Tue Mar 9 00:12:22 2004 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i295CIjs002276 for ; Tue, 9 Mar 2004 00:12:20 -0500 Received: from dxl ([210.45.66.65]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id NAA24110 for ; Tue, 9 Mar 2004 13:13:50 +0800 Message-Id: <200403090513.NAA24110{at}mx1.ustc.edu.cn> Date: Tue, 9 Mar 2004 13:15:53 +0800 From: "6!Q8@W" Reply-To: dxl{at}mail.ustc.edu.cn To: CCL Subject: vibrational structure in the photoelectron spectrum Organization: VP9z?F4sQ!<|;/Q'J5QiJR X-mailer: Foxmail 4.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" X-Spam-Status: No, hits=4.3 required=7.0 tests=HEAD_ILLEGAL_CHARS autolearn=no version=2.61 X-Spam-Level: **** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i295CMjs002280 Dear CCL#: !!!!We can get the vibrational structure in the photoelectron spectrum (PES) of an anion molecule . I want to know which the vibration is corresponding to, the vibration of the anionic or of the neutral molecule, or maybe both of them? Thank you for your help!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei !!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-03-09 ______________________________________________ Ding Xunlei, Ph.D. Candidate Open Laboratory of Bond Selective Chemistry University of Science & Technology of China Hefei, Anhui 230026, P.R.China Tel.: 0086-551-3603418 Fax.: 0086-551-3602969 E-mail: dxl{at}mail.ustc.edu.cn Http://www.bsc.ustc.edu.cn/~dxl From chemistry-request@ccl.net Tue Mar 9 03:15:28 2004 Received: from vsmtp2.tin.it (smtp.virgilio.it [212.216.176.142] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i298FRjs011130 for ; Tue, 9 Mar 2004 03:15:28 -0500 Received: from ims2b.cp.tin.it (192.168.70.102) by vsmtp2.tin.it (7.0.019) id 4043D1BF000BA46C for chemistry_at_server.ccl.net; Tue, 9 Mar 2004 09:17:11 +0100 Received: from [192.168.70.226] by ims2b.cp.tin.it with HTTP; Tue, 9 Mar 2004 09:17:13 +0100 Date: Tue, 9 Mar 2004 09:17:13 +0100 Message-ID: <4015E02400046175_at_ims2b.cp.tin.it> From: schanduray_at_virgilio.it To: chemistry_at_server.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-15" X-Spam-Status: No, hits=0.3 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i298FTjs011134 I wont to do a docking (with Autodock 3.0) without rotations and traslations, only with torsions. Is it possible ? How can I do? Emanuela Cardinali E-mail schanduray_at_virgilio.it From chemistry-request@ccl.net Tue Mar 9 04:03:21 2004 Received: from mail56.messagelabs.com (mail56.messagelabs.com [193.109.254.67]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i2993Gjs013407 for ; Tue, 9 Mar 2004 04:03:16 -0500 X-VirusChecked: Checked X-Env-Sender: astevens/at/biofocus.com X-Msg-Ref: server-10.tower-56.messagelabs.com!1078823110!1706426 X-StarScan-Version: 5.1.15; banners=biofocus.com,-,- Received: (qmail 26153 invoked from network); 9 Mar 2004 09:05:10 -0000 Received: from unknown (HELO srcmail1.biofocus-domain1.com) (212.44.22.27) by server-10.tower-56.messagelabs.com with SMTP; 9 Mar 2004 09:05:10 -0000 X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: Final Announcement for Cutting Edge Approaches to Drug Design 2004 Date: Tue, 9 Mar 2004 09:05:25 -0000 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Advert to go into CCL Thread-Index: AcQFNHcu2clrh5rGTKq8FDCTa7qgXwAgAL/w From: "Adrian Stevens" To: X-Spam-Status: No, hits=0.0 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i2993Ljs013413 Final announcement for Cutting Edge Approaches to Drug Design 2004 24th March 2004 Sponsored by the RSC Molecular Modelling Group and the Biological and Medicinal Chemistry Sector We will be holding another in our successful series of 1 day symposia, at the Society of Chemical Industry, 14/15 Belgrave Square, London, SW1X 8PS. This addition to the set of meetings will again be aimed at a non-specialist audience. For details on the full programme, please visit the following URL: http://www.jenner.ac.uk/CEAtoDD/CEAtDD.htm Regards, A. ================================================== Dr Adrian Stevens Section Head, Computational Chemistry BioFocus Discovery Ltd Chesterford Park, Saffron Walden, Essex, CB10 1XL. Tel. +44/0 1799 533500 Fax. +44/0 1799 531495 e-mail: astevens/at/biofocus.co.uk Web: _____________________________________________________________________ This e-mail and any attachments are confidential. They may contain privileged information and are intended for the named addressee(s) only. If you are not the intended recipient, please notify us immediately and do not disclose, distribute, or retain this e-mail or any part of it. Unless expressly stated, opinions in this email are those of the individual sender, and not of BioFocus plc. BioFocus plc reserves the right to monitor all e-mail communications through its network. This e-mail has been scanned for all known viruses by MessageLabs. From chemistry-request@ccl.net Tue Mar 9 16:19:21 2004 Received: from classic.chem.msu.su (classic.chem.msu.su [158.250.32.143]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i29LJIjs019303 for ; Tue, 9 Mar 2004 16:19:19 -0500 Received: from alexg (phys069b-2.chem.msu.ru [195.208.208.83] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Wed, 10 Mar 2004 00:22:30 +0000 Message-ID: <081701c4061c$f4ef7040$d2c8a8c0@alexg> Reply-To: "Alex. A. Granovsky" From: "Alex. A. Granovsky" To: "CCL" References: <40480263.6040705.-at-.berkeley.edu> <404CC27F.6030506.-at-.xenon.spb.ru> Subject: CCL: The PC GAMESS version 6.4 release is available Date: Wed, 10 Mar 2004 00:24:44 +0300 Organization: MSU MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 X-Spam-Status: No, hits=0.0 required=7.0 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 Dear GAMESS users! We are glad to inform you that the new public release of the PC GAMESS version 6.4, is available for your download from the official PC GAMESS page at ISU: http://www.msg.ameslab.gov/GAMESS/pcgamess.shtml The new PC GAMESS version includes new fast hybrid DFT code, support of AMD Opteron and Intel Pentium M processors, improved performance and stability, multiple enhancements and extensions, dynamic load balancing on the top of P2P interface, improvements to P2P parallel MP2 energy code, better support of SMP including HTT environment, etc... I recommend all the PC GAMESS users to upgrade to the most appropriate binaries of this new PC GAMESS distribution. Best regards, Alex A. Granovsky, The PC GAMESS project. From chemistry-request@ccl.net Tue Mar 9 19:40:59 2004 Received: from post.it.helsinki.fi (post.it.helsinki.fi [128.214.205.132]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2A0evjs029406 for ; Tue, 9 Mar 2004 19:40:58 -0500 Received: from soul.it.helsinki.fi (soul.it.helsinki.fi [128.214.189.108]) by post.it.helsinki.fi (8.12.11/8.12.11) with ESMTP id i2A0gnsv025976; Wed, 10 Mar 2004 02:42:50 +0200 (EET) Received: from soul.it.helsinki.fi (localhost [127.0.0.1]) by soul.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id i2A0fwaS133625; Wed, 10 Mar 2004 02:41:58 +0200 (EET) Received: from localhost (mpjohans@localhost) by soul.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id i2A0fwZ0133679; Wed, 10 Mar 2004 02:41:58 +0200 (EET) X-Authentication-Warning: soul.it.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 10 Mar 2004 02:41:58 +0200 (EET) From: Mikael Johansson X-X-Sender: mpjohans~at~soul.it.helsinki.fi To: "6!Q8@W" cc: CCL Subject: Re: CCL:vibrational structure in the photoelectron spectrum In-Reply-To: <200403090513.NAA24110~at~mx1.ustc.edu.cn> Message-ID: References: <200403090513.NAA24110~at~mx1.ustc.edu.cn> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 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 Hello 6!Q8@W and All! On Tue, 9 Mar 2004, 6!Q8@W wrote: > !!!!We can get the vibrational structure in the photoelectron spectrum (PES) of an anion molecule . > I want to know which the vibration is corresponding to, the vibration of the anionic or of the > neutral molecule, or maybe both of them? I'm sorry, but your question is uncomprehensible. Please be more specific. Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/