From chemistry-request@server.ccl.net Mon Apr 30 08:54:03 2001 Received: from pump3.york.ac.uk ([144.32.128.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UCs2I05541 for ; Mon, 30 Apr 2001 08:54:02 -0400 Received: from york.ac.uk (benny.york.ac.uk [144.32.180.37]) by pump3.york.ac.uk (8.10.2/8.10.2) with ESMTP id f3UCruM12652 for ; Mon, 30 Apr 2001 13:53:56 +0100 (BST) Message-ID: <3AED6180.425E0B63@york.ac.uk> Date: Mon, 30 Apr 2001 13:58:40 +0100 From: Meike Reinhold X-Mailer: Mozilla 4.7 [en-gb] (WinNT; U) X-Accept-Language: en,de MIME-Version: 1.0 To: chemistry Subject: G98 newsgroup/newbie question Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, after having heard the discussion going on about not posting to specific G98 question here, I wonder if there is a newsgroup dedicated to G98, because I could not find one. Contacting the support takes sometimes rather long and one does not want to bother them with really trivial questions. Maybe somebody has the link to a G98 newsgroup? Alternatively if you have read so far and don't mind me asking: Could anybody advise me how to include relativistic effects on transition metals in G98. Many thanks, Meike From chemistry-request@server.ccl.net Mon Apr 30 10:58:45 2001 Received: from smtp.popsite.net ([216.126.128.16]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UEwjI06271 for ; Mon, 30 Apr 2001 10:58:45 -0400 Received: from Hppav (03-192.008.popsite.net [66.19.19.192]) by smtp.popsite.net (Postfix) with SMTP id 22A1EFEED; Mon, 30 Apr 2001 09:58:42 -0500 (CDT) Message-ID: <001701c0d186$0d462ea0$c0131342@icdc.com> From: "Jim Kress" To: "Meike Reinhold" Cc: "CCL" References: <3AED6180.425E0B63@york.ac.uk> Subject: Re: CCL:G98 newsgroup/newbie question Date: Mon, 30 Apr 2001 10:58:43 -0400 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 Just ignore the comments about not posting G98 questions to the CCL list. This is general purpose for asking questions about anything Computational Chemistry related. It shouldn't be censored because a few people don't like seeing G98 questions. Go ahead and post your questions. If people on the list don't want to see G98 questions, they can use their email clients to filter them out. Jim ----- Original Message ----- From: "Meike Reinhold" To: "chemistry" Sent: Monday, April 30, 2001 8:58 AM Subject: CCL:G98 newsgroup/newbie question > Dear all, > after having heard the discussion going on about not posting to specific > G98 question here, I wonder if there is a newsgroup dedicated to G98, > because I could not find one. Contacting the support takes sometimes > rather long and one does not want to bother them with really trivial > questions. > Maybe somebody has the link to a G98 newsgroup? > Alternatively if you have read so far and don't mind me asking: > Could anybody advise me how to include relativistic effects on > transition metals in G98. > Many thanks, > Meike > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > From chemistry-request@server.ccl.net Mon Apr 30 13:37:08 2001 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UHb7I07143 for ; Mon, 30 Apr 2001 13:37:07 -0400 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id UAA03785 for ; Mon, 30 Apr 2001 20:47:01 -1700 (Mideast/Riyadh) Received: from localhost (azhary@localhost) by sun1.ksu.edu.sa (8.9.0/8.7.3) with SMTP id UAA06227 for ; Mon, 30 Apr 2001 20:34:09 -0300 (GMT) Date: Mon, 30 Apr 2001 20:34:09 -0300 (GMT) From: "Adel Abbas Ali Elazhary Sci. College" X-Sender: azhary@sun1 To: chemistry@ccl.net Subject: Frequencies of K+ complexes with ecp. basis set Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL netters: I am using the G98W prgroam and doing b3lyp/6-31+G(d) frequency calculations on complexes with K+. For K+ I am using the Hay and Wadt's ECP. I do first the geometry optimization and frequency calculations for the parent molecule at the b3lyp/6-31+g(d) level without any problems. Then I add K+ and its basis set and ECP and do the geometry optimization without problems. But when I do the frequency job the program stops after calculating SCF energy and a window appears with the following massege ======================================================================== "This program has performed an illegal operation and will shut down. If the problem persists contact the program vendon" When I push the details buttom I get "L1101 carried out an invalid page fault in module L1101.exe at 016f:00512ela" ======================================================================== the last part of the output where the program stops follows. Any help with this sustaining problem is most appreaciated. Best regards, Adel El-Azhary ======================================================================== Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -643.334714426 A.U. after 12 cycles Convg = 0.5138D-08 -V/T = 2.0375 S**2 = 0.0000 KE= 6.201038908125D+02 PE=-3.372254520822D+03 EE= 1.162535360089D+03 Leave Link 502 at Sun Apr 29 19:29:58 2001, MaxMem= 13107200 cpu: 3497.0 (Enter C:\G98W\l801.exe) Range of M.O.s used for correlation: 1 274 NBasis= 275 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.42202818D+02 Leave Link 801 at Sun Apr 29 19:29:59 2001, MaxMem= 13107200 cpu: 1.0 =========================== end of output ============================= From chemistry-request@server.ccl.net Mon Apr 30 12:17:02 2001 Received: from ns02.sbphrd.com (firewall-user@[208.198.64.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UGH2I06690 for ; Mon, 30 Apr 2001 12:17:02 -0400 Received: by ns02.sbphrd.com; id MAA02100; Mon, 30 Apr 2001 12:16:56 -0400 (EDT) From: Received: from unknown(139.136.64.5) by ns02.sbphrd.com via smap (V5.0) id xma001855; Mon, 30 Apr 01 12:16:25 -0400 Received: from uksmtp01.ha.uk.sbphrd.com (uksmtp01.ha.uk.sbphrd.com [139.136.216.185]) by phinet.sbphrd.com (8.9.1b+Sun/8.9.1) with ESMTP id MAA22299; Mon, 30 Apr 2001 12:16:48 -0400 (EDT) Subject: Final Call for Participation: Objects in Bio- & Chem-Informatics 2001, Boston (USA), July 9-10 To: biopython-announce-l@biopython.org, chemweb@ic.ac.uk, bioinformatics@sdsc.edu, tc@omg.org, lifesciences@omg.org, chemistry@ccl.net Date: Mon, 30 Apr 2001 12:15:12 -0400 Message-ID: X-MIMETrack: Serialize by Router on UKSMTP01/SERVERS/PHRD/SB_PLC(Release 5.0.5 |September 22, 2000) at 30/04/2001 17:16:19 MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii We apologize to those who receive multiple copies of this email. Please distribute this call to all interested parties. Please note that abstracts are due in one week. ============================================ Objects in Bio- & Chem-Informatics 2001 Call for Participation IMPORTANT DATES: Deadline for abstract submission: May 7, 2001 Author notification: May 22, 2001 Deadline for revised abstract submission: June 15, 2001 Objects In Bio- & Chem-Informatics 2001 (OiBC-2001), hosted by the OMG Life Science Research Domain Task Force (LSR DTF) will be held at the Sheraton Ferncroft Hotel, Danvers, Massachusetts, USA on July 9 and 10, 2001. This two-day conference will focus on the role of object-oriented technology, reusable software components, design patterns, and distributed computing in life sciences research. The overall theme of the conference is sharing best practices for implementing object-based systems for bio- and chem-informatics. Conference scope includes object modeling and implementation, independent of platform or language. The OiBC Program Committee is currently seeking papers and posters reporting original research and development of object-oriented software and systems, the role of object-oriented technology, reusable software components, design patterns, and distributed computing in life sciences research. Typical but not exclusive topics of interest include: * Bioinformatics and Genomics * Cheminformatics * Combinatorial libraries and drug design * Computational chemistry * Functional genomics * Information and data management for high-throughput experimental biology * Macromolecular structure * Molecular sequence analysis * Pharmacogenomics * Proteomics * Object-Oriented Modeling, Design, and Ontologies for these disciplines * Efficient object and data stores for any of the disciplines listed above * Advantages and return on investment of object-oriented technologies * Development and application of open standards for information representation and software interoperability Demonstrations of interoperability in systems using components from two or more sources are particularly encouraged, either as posters or as platform talks. Authors should submit their extended (up to 5 pages) abstracts electronically to: oibc-abstracts@omg.org Questions regarding submissions may also be sent to this address. In your covering email, please clearly state the name, email address, and phone number of the corresponding author; the presentation title; and your preference for presentation (platform talk, poster, or demonstration). Abstracts must be received by May 7, 2001, 23:59 local time. This is a firm deadline. For more information about the Call for Participation and how to submit a presentation or poster proposal see the OiBC web site at http://www.omg.org/lsr/oibc/. From chemistry-request@server.ccl.net Mon Apr 30 13:00:45 2001 Received: from postoffice.igalaxy.net ([64.160.104.184]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UH0hI06965 for ; Mon, 30 Apr 2001 13:00:44 -0400 Received: from hpotter.vaughan.home [64.160.106.38] by postoffice.igalaxy.net with ESMTP (SMTPD32-6.04) id AFAA409C00BE; Mon, 30 Apr 2001 10:23:54 -0700 Received: from daddy by hpotter.vaughan.home with local (Exim 3.22 #1 (Debian)) id 14uH1o-00031x-00 for ; Mon, 30 Apr 2001 10:00:04 -0700 Date: Mon, 30 Apr 2001 10:00:04 -0700 From: Kenward Vaughan To: chemistry@ccl.net Subject: Re: CCL:Autodock 3.0.5 Linux compile--solution Message-ID: <20010430100004.A11230@hpotter.vaughan.home> References: <20010421132133.A1220@hpotter.vaughan.home> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.17i In-Reply-To: <20010421132133.A1220@hpotter.vaughan.home>; from kaynjay@igalaxy.net on Sat, Apr 21, 2001 at 01:21:33PM -0700 Sender: Daddy Vaughan On Sat, Apr 21, 2001 at 01:21:33PM -0700, Kenward Vaughan wrote: > Hello, > > I've just tried compiling v. 3.0.5 on my Debian box (Athlon cpu, FWIW) and > the linking stage died on me. My Makefile was a duplicate of the suggested > Linux changes found on the site off of the Autodock page. I also tried > compiling autogrid--it gets toasted too. ... The cause of this turned out to be improper include statements in the identical files src/autodock/get_atom_type.cc and src/autogrid/get_atom_type.c. I appreciate the efforts of Szilveszter Juhos and Hetenyi Csaba to work with me, as I know no one in this neck of the woods who could have helped. (Efforts to contact Garrett Morris in Olson's group met with no reply; I am a bit puzzled about that part.) The changes I made to those files were as follows: /* get_atom_type.cc */ /* #ifdef sgi */ <--- commented out #include #include "get_atom_type.h" /*#else <--- commented out from here... extern "C" { #include #include "get_atom_type.h" } #endif */ <--- to here! ... Hope this information is beneficial to others! Kenward Vaughan -- It is not so very important for a person to learn facts. For that he doesn't really need a college education, for he can learn them from books. The value of an education in a liberal arts college is not the learning of many facts but the training of the mind to thinking--something that cannot be learned from books. Albert Einstein From chemistry-request@server.ccl.net Mon Apr 30 13:54:23 2001 Received: from mailhost.msi.com ([146.202.0.242]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UHsKI07315 for ; Mon, 30 Apr 2001 13:54:21 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id KAA22674 for ; Mon, 30 Apr 2001 10:55:44 -0700 (PDT) Received: from unknown(146.202.5.50) by mailhost.msi.com via smap (V2.0) id xmad22614; Mon, 30 Apr 01 10:55:25 -0700 Message-Id: <5.1.0.14.0.20010430102147.00aadec0@pop3.norton.antivirus> X-Sender: jnauss/sparky2.msi.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Mon, 30 Apr 2001 10:22:34 -0400 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Customer Training Workshops on InsightII and CHARMm in the UK Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding three 2-day workshops at the University of York, York, UK, in June. On June 25-26, the workshop "Introduction to Life Science Modeling with InsightII" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling. On June 27-28, the "CHARMm Workshop" will be offered. This workshop will provide a more in-depth coverage of molecular mechanics and dynamics focusing on the use of CHARMm. Both command line usage as well as use in InsightII will be covered. No experience is necessary but knowledge of InsightII will be helpful. On June 29-30, the workshop "Structure-Based Drug Design with InsightII" will be conducted. This workshop is for experienced users of InsightII who are interested in docking and drug design. The focus will be on detailed studies of single ligand interactions with specific receptors. Extensive experience or completion of the "Introduction to Life Science Modeling with InsightII" workshop is required. Fees for each 2-day course are GBP 680 commercial, GBP 340 government, and GBP 272 academic. However, register for more than one course and receive a 25% discount for the each additional course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Also, please note that on 1 June, MSI, Synopsys, Oxford Molecular, and GCG will become Accelrys. Thank you very much. Jeffrey L. Nauss +1-858-799-5555 Chris Arzt +1-858-799-5340 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 MSI, Synopsys, Oxford Molecular, and GCG will become Accelrys on June 1 From chemistry-request@server.ccl.net Mon Apr 30 13:54:24 2001 Received: from mailhost.msi.com ([146.202.0.242]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UHsLI07316 for ; Mon, 30 Apr 2001 13:54:22 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id KAA22672 for ; Mon, 30 Apr 2001 10:55:45 -0700 (PDT) Received: from unknown(146.202.5.50) by mailhost.msi.com via smap (V2.0) id xmac22614; Mon, 30 Apr 01 10:55:25 -0700 Message-Id: <5.1.0.14.0.20010430102041.00aa7370@pop3.norton.antivirus> X-Sender: jnauss/sparky2.msi.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Mon, 30 Apr 2001 10:21:27 -0400 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Customer Training Workshops on Cerius2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding two workshops involving Cerius2 at our office in Cambridge, UK. The "Introduction to Cerius2 for Life Sciences Workshop" will be offered on 14-15 June. This course provides an overview of molecular modeling techniques for life sciences applications using Cerius2. The workshop will focus on basic skills for use of the interface and will explore various modules in the areas of rational-drug design, structure-based drug design, and combinatorial chemistry. Prior modeling experience is not assumed making this course a great place to learn molecular modeling with Cerius2. Also, a week later on 21-22 June, the "Small Molecule and Drug Design with Cerius2" workshop will be offered. This workshop is aimed at our customers who are involved in drug design or the development of other bioactive compounds and who would like to make more effective use of modeling in their research. The course will focus on QSAR techniques and methodologies as well as structure-based ligand design. Familiarity with the Cerius2 environment is required for attendance to this workshop. Fees for each 2-day course are GBP 680 commercial, GBP 340 government, and GBP 272 academic. However, register for both courses and receive a 25% discount for the second course. Space will be limited for these two workshops so please sign up early. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Please note that on 1 June, MSI, Synopsys, Oxford Molecular, and GCG will become Accelrys. Thank you very much. Tien Luu +44 (0)1223 402 895 Chris Arzt +1-858-799-5340 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 MSI, Synopsys, Oxford Molecular, and GCG will become Accelrys on June 1 From chemistry-request@server.ccl.net Mon Apr 30 15:07:18 2001 Received: from mr3.wpafb.af.mil ([198.97.67.53]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UJ7HI07801 for ; Mon, 30 Apr 2001 15:07:17 -0400 Received: from fszhtv02.wpafb.af.mil (fszhtv02.wpafb.af.mil [129.48.26.202]) by mr3.wpafb.af.mil (8.11.3/8.11.3) with ESMTP id f3UJ7HZ16008 for ; Mon, 30 Apr 2001 15:07:17 -0400 (EDT) Received: by fszhtv02.wpafb.af.mil with Internet Mail Service (5.5.2653.19) id ; Mon, 30 Apr 2001 15:07:16 -0400 Message-ID: <45EE82EFB176D311815F0000F8CD235402C78168@fszhtv48.ml.wpafb.af.mil> From: Trohalaki Steven Contr AFRL/MLPJ To: "'chemistry@ccl.net'" Subject: early QSARs Date: Mon, 30 Apr 2001 15:07:10 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" dear CCLers, i've found references to the early QSARs of crum-brown/fraser (1868), meyer (1897), and overton (1901) and web-page naratives describing them but not the actual equations. i'd be obliged if someone would supply me with them. sincerely, steve trohalaki air force research lab From chemistry-request@server.ccl.net Mon Apr 30 15:35:56 2001 Received: from mail01.gmu.edu ([129.174.0.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UJZuI08057 for ; Mon, 30 Apr 2001 15:35:56 -0400 Received: from gmu.edu ([129.174.206.186]) by mail01.gmu.edu (Netscape Messaging Server 4.15) with ESMTP id GCMEFI00.8K7; Mon, 30 Apr 2001 15:35:42 -0400 Message-ID: <3AEDBEC9.26089827@gmu.edu> Date: Mon, 30 Apr 2001 15:36:41 -0400 From: "Glenda Wilson" X-Mailer: Mozilla 4.75 [en] (Win98; U) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: Computational Protein Structure Analysis Workshop (Jun 1, 2001) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit George Mason University School of Computational Sciences Computational Protein Structure Analysis and Structural Genomics One-day workshop June 1, 2001 This intensive workshop is designed for scientists with limited prior experience in computational molecular biology. The course covers theoretical approaches, techniques and computational tools for protein structure analysis, classification, and prediction. The workshop will consist of lectures and hands-on computer laboratory sessions. The workshop provides an overview of methods and algorithms for protein structure analysis. Students will acquire knowledge of fundamental principles as well as practical skills necessary to use modern computational tools for protein structure analysis. The topics include protein geometry and topology, 3D structure and structure classification databases, knowledge-based protein modeling, and structural genomics. Instructor: Iosif Vaisman, Associate Professor of Bioinformatics, School of Computational Sciences, George Mason University The course will be taught using state-of-the-art training facilities at the Prince William Campus of George Mason University (in the Washington, DC area). For more information see http://www.ib3.gmu.edu/educate/proteinstructure or email Glenda Wilson (gwilson1@gmu.edu). Application deadline - May 11, 2001. Tuition fee - $380. Discounts for multiple participants from the same organization are available. Continuing education credits might be available. Participation is limited to 20 people. You may apply online at http://ib3.gmu.edu/educate/registration/Registration.htm GMU workshops are intensive hands-on courses designed to teach cutting edge methods in molecular biology, biotechnology and bioinformatics. Several courses on different topics are offered each year. All participants benefit from in-depth interaction with instructors. To learn more about the other workshops visit the workshops web site at http://www.ib3.gmu.edu/workshops Glenda Wilson Professional Training and Education From chemistry-request@server.ccl.net Mon Apr 30 15:44:10 2001 Received: from cougar.it.wsu.edu (root@[134.121.1.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UJi9I08126 for ; Mon, 30 Apr 2001 15:44:09 -0400 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by cougar.it.wsu.edu (8.9.3/8.9.3) with SMTP id MAA19106; Mon, 30 Apr 2001 12:43:33 -0700 (PDT) Message-ID: <000901c0d1ad$d335ce00$b4297986@chem.wsu.edu> From: "Phillip D. Matz" To: "Adel Abbas Ali Elazhary Sci. College" , References: Subject: Re: CCL:Frequencies of K+ complexes with ecp. basis set Date: Mon, 30 Apr 2001 12:43:26 -0700 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 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hello Adel El-Azhary, Speaking entirely from experience, and without any technical credibility for what I'm about to say, these kinds of errors generated by the windows version of Gaussian 98 seem to be common among computers with aggressively set memory timings. In other words they tend to be hardware errors, in my experience, which are remedied by reducing the memory timings in your motherboard's BIOS. Memory that appears to operate fine at 100MHz/CAS2 under standard windows operations sometimes require being set to 100MHz/CAS3 for example in order for G98W to run stable. I attribute this to shady memory chips and noisy system buses that do not affect performance when system utilization is below some critical threshold that G98W seems to cross from time to time. Crucial, Inc. memory (produced by Micron) seems to be the best when it comes to quality and ability to run at their rated speed/latency for G98W, although I have had a few sticks that had to be "underclocked" from CAS2 to CAS3 on one ASUS K7V but then ran G98W fine at CAS2 on another K7V board. As this is only my opinion take it with a grain of salt, but I would reduce the memory timings in your BIOS and see if the problem goes away or remains. If it goes away then it is up to you to decide if that means the numbers G98W produces are valid at that point, remember that we are not always so lucky as to have the program die when the computer logic goes awry... Respectfully, Phillip Matz matz@wsunix.wsu.edu ----- Original Message ----- From: "Adel Abbas Ali Elazhary Sci. College" To: Sent: Monday, April 30, 2001 4:34 PM Subject: CCL:Frequencies of K+ complexes with ecp. basis set > > > Dear CCL netters: > > I am using the G98W prgroam and doing b3lyp/6-31+G(d) frequency calculations > on complexes with K+. For K+ I am using the Hay and Wadt's ECP. I do first > the geometry optimization and frequency calculations for the parent molecule > at the b3lyp/6-31+g(d) level without any problems. Then I add K+ and its > basis set and ECP and do the geometry optimization without problems. > But when I do the frequency job the program stops after calculating SCF > energy and a window appears with the following massege > > ======================================================================== > > "This program has performed an illegal operation and will shut down. > > If the problem persists contact the program vendon" > > When I push the details buttom I get > > "L1101 carried out an invalid page fault in module L1101.exe at 016f:00512ela" > > ======================================================================== > > the last part of the output where the program stops follows. Any help > with this sustaining problem is most appreaciated. > > Best regards, > > Adel El-Azhary > > > ======================================================================== > > > Density has only Abelian symmetry. > SCF Done: E(RB+HF-LYP) = -643.334714426 A.U. after 12 cycles > Convg = 0.5138D-08 -V/T = 2.0375 > S**2 = 0.0000 > KE= 6.201038908125D+02 PE=-3.372254520822D+03 EE= 1.162535360089D+03 > Leave Link 502 at Sun Apr 29 19:29:58 2001, MaxMem= 13107200 cpu: 3497.0 > (Enter C:\G98W\l801.exe) > Range of M.O.s used for correlation: 1 274 > NBasis= 275 NAE= 52 NBE= 52 NFC= 0 NFV= 0 > NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 > > **** Warning!!: The largest alpha MO coefficient is 0.42202818D+02 > > Leave Link 801 at Sun Apr 29 19:29:59 2001, MaxMem= 13107200 cpu: 1.0 > > > =========================== end of output ============================= > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon Apr 30 18:43:09 2001 Received: from mallard.duc.auburn.edu ([131.204.2.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3UMh9I09641 for ; Mon, 30 Apr 2001 18:43:09 -0400 Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.7.2) with SMTP id RAA18541 for ; Mon, 30 Apr 2001 17:43:09 -0500 (CDT) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Mon, 30 Apr 2001 17:43:09 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard To: chemistry@ccl.net Subject: Reminder of SETCA conference 2001 in Auburn Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers; There will be SETCA(Southeast Theoretical Chemistry Association) Conference in Auburn University in Alabama in May 17-19. Especially, graduate students and post-doc fellows are encouraged to come to this conference since we have very excellent seminar speakers this year. Please visit the web site (http://www.auburn.edu/~mckeeml/setca2001.html) and find the list of invited speakers. The registration fee is very low($30), and the deadline for registration and presenting a poster is May 15th. I will see you then. Best regards, Tommy Kwon Computational Chemistry Lab Department of Chemistry Auburn University Auburn, AL 36849