From chemistry-request@server.ccl.net Tue Mar 7 11:51:53 2000 Received: from iitkgp.iitkgp.ernet.in ([202.141.127.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA03402 for ; Tue, 7 Mar 2000 11:51:47 -0500 Received: from cts.iitkgp.ernet.in (cts.iitkgp.ernet.in [144.16.192.220]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id VAA22117 for ; Tue, 7 Mar 2000 21:17:03 -0500 (GMT) Received: from localhost (rajarshi@localhost) by cts.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id VAA01565 for ; Tue, 7 Mar 2000 21:08:47 +0530 X-Authentication-Warning: cts.iitkgp.ernet.in: rajarshi owned process doing -bs Date: Tue, 7 Mar 2000 21:08:46 +0530 (IST) From: Rajarshi Guha X-Sender: rajarshi@cts.iitkgp.ernet.in To: CompuChem List Subject: Suggestions for Universities. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, this is not really directly related to computational chemistry as such so I hope it does'nt turn everybody off. I am appearing for my GRE in two weeks and if all goes well I plan to my PhD in the US/Canada,applying for the fall session of 2001.Due to financial constraints I will be applying to a limited number of universities (6 or 7). My interests are in the fields of qunatum chemistry and simulations.As such I would prefer a place where there would be a stress on *usage* of quantum/computational chemistry and/or simulations.I am also interested in algorithm developement but my interests lie mainly in the former group - I'd rather use quantum chemistry to model reality rather than do algebra the whole day! I would really appreciate if anybody could provide some hints/tips/suggestions as to which universities I could apply so as to pursue a PhD in the areas I have mentioned above. If this is the wrong place to ask this question I'd appreciate if somebody could point me to the right place to post this question. =============================================================== Rajarshi Guha | ...but there was no one Dept. of Chemistry | in it........ IIT Kharagpur. | | RG. email: rajarshi@presidency.com | web : www.psynet.net/jijog | =============================================================== From chemistry-request@server.ccl.net Tue Mar 7 14:31:47 2000 Received: from mail.beilstein.com (mail.beilstein.com [199.222.33.210]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA04453 for ; Tue, 7 Mar 2000 14:31:46 -0500 Received: from lkoniczek ([195.141.78.226]) by mail.beilstein.com (8.9.3/8.9.3) with SMTP id MAA05233 for ; Tue, 7 Mar 2000 12:23:32 -0600 Reply-To: From: "Lothar Koniczek" To: Subject: Macintosh usage Date: Tue, 7 Mar 2000 19:22:41 +0100 Message-ID: <000001bf8862$210fa830$7f1c11ac@lkoniczek.bi.mdli.com> 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 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal Disposition-Notification-To: "Lothar Koniczek" Dear CCL-Macintosh users, well, this question doesn't excatly belong to the field of computational chemistry, but i know that some of you are are using a Macintosh for their daily work. Mac OS 9 supports: Multiple Users My question: who is using this feature? Yes, i know normally one doesn't need this feature, but in case the Mac has to be shared with other users this might be useful. And exactly this is what i want to know. Are there a lot of chemists using their Mac with the Multiple User feature? Yours Lothar P.S. Please don't send the answers to this list. _______________________________________________________________________ Lothar Koniczek Phone: +49 69 5050 4272 Beilstein Informationssysteme GmbH Fax: +49 69 5050 4284 Theodor-Heuss-Allee 108 Email: lkoniczek@beilstein.com D-60486 Frankfurt From chemistry-request@server.ccl.net Tue Mar 7 23:49:42 2000 Received: from email.guomai.sh.cn (awdjbgvmws@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA07121 for ; Tue, 7 Mar 2000 23:49:40 -0500 Received: from guomai.sh.cn ([202.101.13.234]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0FR300F5Y3TPV9@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Wed, 8 Mar 2000 11:46:38 +0800 (CST) Date: Wed, 08 Mar 2000 11:39:45 +0800 From: Yubo Fan Subject: Batch jobs of G98 To: CHEMISTRY@ccl.net Message-id: <38C5CB81.A892BE42@guomai.sh.cn> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, everyone, I have many G98 jobs to run on unix systems one by one. I don't understand how to edit a batch file and run it for the explanation in the manual are so simple. Could someone help me? Thanks in advance Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Wed Mar 8 06:16:22 2000 Received: from tci005.uibk.ac.at (tci005.uibk.ac.at [138.232.32.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09160 for ; Wed, 8 Mar 2000 06:16:21 -0500 Received: by tci005.uibk.ac.at (Postfix, from userid 1973) id A07407095; Wed, 8 Mar 2000 12:16:18 +0100 (CET) Sender: Hannes.Loeffler@uibk.ac.at To: chemistry@ccl.net Subject: Gaussian 98, Tru64 Unix 5.0 and shared memory Mime-Version: 1.0 (generated by tm-edit 1.5) Content-Type: text/plain; charset=US-ASCII From: Hannes Loeffler Date: 08 Mar 2000 12:16:18 +0100 Message-ID: Lines: 11 X-Mailer: Gnus v5.6.45/XEmacs 21.1 - "Canyonlands" We tried to run g98 (compiled from sources) on a DS20E running Tru64 Unix (Digital Unix 5.0) but get the error message: shmget failed: Invalid argument The kernel configuration concerning IPC is set to the default. Do we have to change anything here or what else do we have to do to get around this problem? We are grateful for any help, Hannes. From chemistry-request@server.ccl.net Wed Mar 8 09:52:28 2000 Received: from suncom.rz.hu-berlin.de (suncom.rz.hu-berlin.de [141.20.1.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10900 for ; Wed, 8 Mar 2000 09:52:23 -0500 Received: from chemie.hu-berlin.de (tweety.chemie.hu-berlin.de [141.20.79.76]) by suncom.rz.hu-berlin.de (8.9.3/8.9.3) with ESMTP id PAA15245; Wed, 8 Mar 2000 15:52:18 +0100 (MET) Message-ID: <38C66A00.F486315A@chemie.hu-berlin.de> Date: Wed, 08 Mar 2000 15:56:00 +0100 From: Dirk Uwe Neumann X-Mailer: Mozilla 4.7 [de]C-CCK-MCD QXW0322y (WinNT; I) X-Accept-Language: de,en MIME-Version: 1.0 To: chemistry@ccl.net Subject: energies of natural orbitals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I want to know how one can print the energy eigenvalues of NOs from a MP2 calculation (with Gaussian98). With "Pop=NO" I only get the occupation numbers and eigenvectors but no energies, and "Pop=Full" prints the SCF energies and vectors. Thanks in advance. Dirk Neumann From chemistry-request@server.ccl.net Wed Mar 8 10:20:33 2000 Received: from wn1.sci.kun.nl (wn1.sci.kun.nl [131.174.8.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA11075 for ; Wed, 8 Mar 2000 10:20:32 -0500 Received: from studs3.sci.kun.nl by wn1.sci.kun.nl via studs3.sci.kun.nl [131.174.124.4] with ESMTP for id QAA11998 (8.8.8/3.29); Wed, 8 Mar 2000 16:20:27 +0100 (MET) From: "E.L. Willighagen" Received: by studs3.sci.kun.nl via egonw@localhost for chemistry@ccl.net id QAA20854 (8.8.8/3.1); Wed, 8 Mar 2000 16:20:26 +0100 (MET) Date: Wed, 8 Mar 2000 16:20:26 +0100 (MET) Message-Id: <200003081520.QAA20854@studs3.sci.kun.nl> To: chemistry@ccl.net Subject: Ongoing CML projects? Hi all! At the moment i am compiling a webpage which tries to give an overview on all ongoing CML (Chemical Markup Language) efforts. If you know a project which uses CML as a storage or communication format or is able to read/write CML, please sent me an email with information on the people involved (pref. including affiliation), a website and the current status. thanx in advance, Egon Willighagen From chemistry-request@server.ccl.net Wed Mar 8 11:12:56 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11360 for ; Wed, 8 Mar 2000 11:12:55 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 12Sj4m-0002Nf-00; Wed, 8 Mar 2000 16:12:44 +0000 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 12Sj4f-0000iN-00; Wed, 8 Mar 2000 16:12:37 +0000 Received: from rzepa.ch.ic.ac.uk ([155.198.234.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 12Sj4W-002X3n-00; Wed, 8 Mar 2000 16:12:28 +0000 Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: In-Reply-To: <200003081520.QAA20854@studs3.sci.kun.nl> References: <200003081520.QAA20854@studs3.sci.kun.nl> Date: Wed, 8 Mar 2000 16:11:30 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Re: CCL:Ongoing CML projects? Content-Type: text/plain; charset="us-ascii" >Hi all! At the moment i am compiling a webpage which tries to give an overview >on all ongoing CML (Chemical Markup Language) efforts. > >If you know a project which uses CML as a storage or communication format or >is able to read/write CML, please sent me an email with information on the >people involved (pref. including affiliation), a website and the current status. Please also copy me in so that the entries can also be added to http://www.xml-cml.org/ which is the page we set up some two years ago to help disseminate information about CML. -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Wed Mar 8 11:09:49 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11339 for ; Wed, 8 Mar 2000 11:09:49 -0500 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id RAA01039; Wed, 8 Mar 2000 17:05:53 +0100 From: "Jochen Küpper" MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14534.31327.676223.394080@yogi.pc1.uni-duesseldorf.de> Date: Wed, 8 Mar 2000 17:05:51 +0100 (CET) To: PEROTT@if.ufrgs.br Cc: chemistry@server.ccl.net Subject: CCL:Mass storage devices In-Reply-To: <01JMRABWR2GI0012M7@if1.if.ufrgs.br> References: <01JMRABWR2GI0012M7@if1.if.ufrgs.br> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Reply-To: jochen@pc1.uni-duesseldorf.de Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA11340 PEROTT@if.ufrgs.br writes: > i) what is the best strategy (in terms of best performance): write a few, huge > files to huge disk partitions or, alternatively, split big files into smaller > ones over many disk partitions? > ii) could someone point to additional information on fast access mass storage > devices? Use RAID. That defers the first problem back to OS' or hardware designers. Striping should give you best average performance. Many OS's allow software RAID without any additional hardware, but then if you are willing to spend the cash, you could use hardware RAID as well :-) Fail-safety is something else to be considered, but probably not for your "scratch"-files. Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.Jochen-Kuepper.de From chemistry-request@server.ccl.net Wed Mar 8 14:19:11 2000 Received: from canter-n-siegel.schrodinger.com (canter-n-siegel.schrodinger.com [192.156.98.248]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12527 for ; Wed, 8 Mar 2000 14:19:10 -0500 Received: (from info@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id LAA14780 for chemistry@ccl.net; Wed, 8 Mar 2000 11:32:27 -0800 From: Schrodinger Info account Message-Id: <200003081932.LAA14780@canter-n-siegel.schrodinger.com> Subject: ANNC: Final Agenda for MOPAC User Group (MUG) Meeting at ACS To: chemistry@ccl.net Date: Wed, 8 Mar 2000 11:32:26 -0800 (PST) X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Final Agenda for MOPAC User Group (MUG) Meeting at ACS Due to exceptionally high interest, the MUG meeting will commence one half hour earlier than previously announced - now at 1:30 pm on Saturday, March 25th, 2000. The full agenda for the first-ever Mopac Users Group meeting is as follows: 1:30 - 1:40 Welcome and Introduction 1:40 - 2:10 Evolution of MOPAC and semiempirical methods by James J. P. Stewart, Stewart Computational, Inc. 2:10 - 2:40 Leukemia, cancer, cellular immunity, and Mopac2000 by Nigel Richards, University of Florida 2:40 - 3:00 General Q & A Session, Open Discussion 3:00 - 3:20 1,2 Anionotropic rearrangement of lithium-(1-Alkynyl) triorganoborates: Semi-empirical analysis of the transition state by Clinton A. Threlfall, Axiom Biotechnologies, Inc. 3:20 - 3:40 RPA/MOPAC calculations of excited state energies and adiabatic surfaces by Sergei Tretiak, Los Alamos National Laboratory 3:40 - 4:00 Structure property relationships with MOPAC by Peter P. Herman, Oxford Molecular Group 4:00 - 4:20 Discovering chemical reactions by isopotential searching by Karl K. Irikura, NIST 4:20 - 4:40 Application of Mopac2000 to the study of proteins by Andrey Bliznyuk, Australian National University 4:40 - 5:00 MOPAC 2000: 40 New Enhancements by David A. Gallagher, Fujitsu Consultant The meeting will be held at the Argent Hotel, in San Francisco. For more information about the MUG, for complete abstracts, or to register to attend the MUG, please visit www.schrodinger.com. From chemistry-request@server.ccl.net Wed Mar 8 17:53:59 2000 Received: from mail.science.siu.edu (mail.science.siu.edu [131.230.107.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA13495 for ; Wed, 8 Mar 2000 17:53:59 -0500 Received: from tapas (131.230.99.83) by mail.science.siu.edu with SMTP (Eudora Internet Mail Server 2.2); Wed, 8 Mar 2000 16:53:59 -0600 Message-ID: <001101bf8950$b6d0f600$5363e683@thchem.siu.edu> From: "Tapas Kar" To: "Yubo Fan" , References: <38C5CB81.A892BE42@guomai.sh.cn> Subject: Re: CCL:Batch jobs of G98 Date: Wed, 8 Mar 2000 16:50:34 -0600 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 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 What operating system you are using? ---------------------------------------------------- Tapas Kar Department of Chemistry 1245 Lincoln Dr. # 146F Southern Illinois University Carbondale, IL 62901-4409 Tel: 618-453-6485(Off)/6433(Lab) Fax: 618-453-6408 email: tapaskar@siu.edu tapas@risky3.thchem.siu.edu ----- Original Message ----- From: Yubo Fan To: Sent: Tuesday, March 07, 2000 9:39 PM Subject: CCL:Batch jobs of G98 > Hi, everyone, > > I have many G98 jobs to run on unix systems one by one. I don't > understand how to edit a batch file and run it for the explanation in > the manual are so simple. Could someone help me? > > Thanks in advance > > Y. Fan > > -- > ============================================================= > Yubo Fan Email: yubofan@guomai.sh.cn > Organic Synthesis Lab > The Department of Chemistry > Fudan University Phone: 8621-65648139 > No. 220 Handan Road Fax: 8621-65641740 > Shanghai, 200433 > P. R. China > ============================================================= > > > > > > -= 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 > > > > >