From chemistry-request@ccl.net Mon Oct 18 15:54:28 2004 Received: from kuzey.cc.boun.edu.tr (kilyos.uedh.com.tr [193.140.192.30]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9IKsJ1d027670 for ; Mon, 18 Oct 2004 15:54:22 -0500 Received: (qmail 64176 invoked from network); 18 Oct 2004 20:56:02 -0000 Received: from unknown (HELO boun.edu.tr) (193.140.192.24) by 0 with SMTP; 18 Oct 2004 20:56:02 -0000 Received: (from localhost [193.140.192.31]) by boun.edu.tr (SAVSMTP 3.1.1.32) with SMTP id M2004101823554726726 ; Mon, 18 Oct 2004 23:55:47 +0300 Received: from bimcs1p5.mam.gov.tr (bimcs1p5.mam.gov.tr [193.140.78.14]) by webmail.boun.edu.tr (IMP) with HTTP for ; Mon, 18 Oct 2004 23:55:11 +0300 Message-ID: <1098132911.41742daf3b585{at}webmail.boun.edu.tr> Date: Mon, 18 Oct 2004 23:55:11 +0300 From: Kevser To: Monica , chemistry{at}ccl.net Subject: Re: CCL:ef ts optimization References: <5.2.1.1.0.20041017114853.02120008{at}tx.technion.ac.il> <4173C1EB.EB1F2775{at}cbt.uhp-nancy.fr> In-Reply-To: <4173C1EB.EB1F2775{at}cbt.uhp-nancy.fr> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-9 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 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, I have got such an error message in one of my calculations and searched for it. help{at}gaussian.com replied my question on the topic which briefly tells that the number of atoms handled exceeds the number of atoms (or varibles) that an EF calculation can tolorate. Regards, Quoting Yohann Moreau : > Hello, > > This meesage is strange because it seems that Gaussian doesn't find any > variable > (NUMBER OF VARIABLES ( 0)). > If your input is in cartesian coordinates, you should maybe try to give your > structure with a Z-Matrix. > In Gaussian, some other optimisation options (with Fletcher-Powell algorithm, > for > example) are available only > with this kind of format. > > Hope this helps, > > Yohann > > > > Monica wrote: > > > Dear Colleagues, > > > > I'm trying to optimize a transition structure of 6 silicon atoms and 10 > > hydrogens with an "ef" option in G98, however I get an error message as > > following: > > > > ************************************************ > > ** ERROR IN INITEF. NUMBER OF VARIABLES ( 0) ** > > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > > ************************************************ > > Does anyone know how to handle this? > > > > Thank you in advance, > > > > Monica Kosa > > > > > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST{at}ccl.net > > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > > > -- > > Yohann MOREAU, Doctorant > Equipe de Chimie et Biochimie Thioriques > UMR CNRS-UHP 7565 "SRMSC" > BP 239, F-54506 Vandoeuvre-lhs-Nancy > http://www.lctn.uhp-nancy.fr/Etudiants/Yohann.Moreau.html > > > -- Kevser Gocmen Topal Knowledge speaks, Bogazici University but wisdom listens Chemistry Department 34342 Bebek ISTANBUL Phone: +902123581540#7379 alternative e-mail adress:kevser.topal{at}gmail.com From chemistry-request@ccl.net Tue Oct 19 06:00:31 2004 Received: from web86901.mail.ukl.yahoo.com (web86901.mail.ukl.yahoo.com [217.12.13.53]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9JB0U1d019330 for ; Tue, 19 Oct 2004 06:00:30 -0500 Message-ID: <20041019110709.97118.qmail-.at.-web86901.mail.ukl.yahoo.com> Received: from [130.186.7.151] by web86901.mail.ukl.yahoo.com via HTTP; Tue, 19 Oct 2004 12:07:09 BST Date: Tue, 19 Oct 2004 12:07:09 +0100 (BST) From: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= Subject: Problems with GAUSSIAN: Coulomb Energy at B3LYP To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.5 tests=RM_ft_Iso8859 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 CCL list. My name is Inigo Garcia Yoldi; I am a Phd student and I have a question. I would like to print the energy termes at DFT calculation (B3LYP at first approach) I modified the link 502 and I can print all the termes I need except Coulom Energy; I could find its value as the difference between Etwo and Ex (Exchange Energy) and Ec (Coulomb Energy) because Etwo = Ecoulomb + Ex + Ec (I supose) But I would like to print the Coulomb Energy for be sure and do it as an elegant way. My e-mail adress is garciayoldi-.at.-yahoo.co.uk Please tell me how can I do it; wich variable do I have to print and where? Wich subroutine do I have to modify?... Thanks a lot. Inigo Garcia Yoldi ___________________________________________________________ALL-NEW Yahoo! Messenger - all new features - even more fun! http://uk.messenger.yahoo.com From chemistry-request@ccl.net Tue Oct 19 12:48:03 2004 Received: from hotmail.com (bay10-f5.bay10.hotmail.com [64.4.37.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9JHm21d014509 for ; Tue, 19 Oct 2004 12:48:02 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 19 Oct 2004 11:00:10 -0700 Received: from 199.106.16.3 by by10fd.bay10.hotmail.msn.com with HTTP; Tue, 19 Oct 2004 17:59:32 GMT X-Originating-IP: [199.106.16.3] X-Originating-Email: [tomc1234-.at.-hotmail.com] X-Sender: tomc1234-.at.-hotmail.com From: "Tom Cao" To: chemistry-.at.-ccl.net Subject: Questions about InsightII and Quanta Date: Tue, 19 Oct 2004 10:59:32 -0700 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 19 Oct 2004 18:00:10.0611 (UTC) FILETIME=[79B36C30:01C4B605] X-Spam-Status: No, hits=1.5 required=7.5 tests=FROM_ENDS_IN_NUMS 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, I have a couple of questions regarding InsightII and Quanta made by MSI. Thank you in advance for your help. 1) Both of the InsightII and Quanta are molecular modeling software, what's the real difference between them? for example force field enigen ...? What's the advantage of each of them? 2) InsightII has Ludi, Quanta has MCSS and HOOK, what's the advantage between these two de novo design methods? Thanks again for your help. Sincerely Tom _________________________________________________________________ FREE pop-up blocking with the new MSN Toolbar get it now! http://toolbar.msn.click-url.com/go/onm00200415ave/direct/01/