From chemistry-request@ccl.net Mon Oct 18 08:07:12 2004 Received: from poincare.ciril.fr (medecine.uhp-nancy.fr [194.214.217.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9ID7A1d019984 for ; Mon, 18 Oct 2004 08:07:11 -0500 Received: from cbt.uhp-nancy.fr (host5.lctn.uhp-nancy.fr [193.50.239.5]) (authenticated bits=0) by poincare.ciril.fr (8.13.1/8.13.1/Guy-23-06-2004) with ESMTP id i9IDJ4In004770 (version=TLSv1/SSLv3 cipher=EXP1024-RC4-SHA bits=56 verify=NOT); Mon, 18 Oct 2004 15:19:04 +0200 (METDST) Sender: moreau.-at-.poincare.ciril.fr Message-ID: <4173C1EB.EB1F2775.-at-.cbt.uhp-nancy.fr> Date: Mon, 18 Oct 2004 15:15:23 +0200 From: Yohann Moreau Organization: Equipe de Chimie et Biochimie =?iso-8859-1?Q?Th=E9oriques?= X-Mailer: Mozilla 4.7iC-CCK-MCD [en_US] (X11; I; AIX 4.3) X-Accept-Language: fr, en MIME-Version: 1.0 To: Monica CC: chemistry.-at-.ccl.net Subject: Re: CCL:ef ts optimization References: <5.2.1.1.0.20041017114853.02120008.-at-.tx.technion.ac.il> Content-Type: multipart/alternative; boundary="------------5319E3D7B6073379D6830206" X-Spam-Score: -4.2 () BAYES_00,HTML_MESSAGE,J_CHICKENPOX_32 X-Scanned-By: poincare.ciril.fr X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_MESSAGE,LINES_OF_YELLING autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --------------5319E3D7B6073379D6830206 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 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 > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY.-at-.ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST.-at-.ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow.-at-.nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ -- 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 --------------5319E3D7B6073379D6830206 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit 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

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-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+

-- 

               Yohann MOREAU, Doctorant                 
       Equipe de Chimie et Biochimie Théoriques   
               UMR CNRS-UHP 7565 "SRMSC"        
          BP 239, F-54506 Vandoeuvre-lès-Nancy  
http://www.lctn.uhp-nancy.fr/Etudiants/Yohann.Moreau.html
  --------------5319E3D7B6073379D6830206-- From chemistry-request@ccl.net Mon Oct 18 10:39:07 2004 Received: from chemaxon.hu (90.156-228-195.hosting.adatpark.hu [195.228.156.90]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9IFd51d032297 for ; Mon, 18 Oct 2004 10:39:05 -0500 Received: from [10.0.0.149] (51.122-182-adsl-pool.axelero.hu [81.182.122.51]) by chemaxon.hu (8.12.8/8.12.8) with ESMTP id i9IFp8H2009509; Mon, 18 Oct 2004 17:51:08 +0200 Message-ID: <4173E666.4090002[at]chemaxon.com> Date: Mon, 18 Oct 2004 17:51:02 +0200 From: Alex Allardyce Reply-To: aa[at]chemaxon.com User-Agent: Mozilla Thunderbird 0.8 (Windows/20040913) X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY[at]ccl.net Subject: ChemAxon UGM announcement - May 19-20, 2005. Budapest, Hungary - call for papers Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=3.5 required=7.5 tests=MY_DSL,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 ChemAxons inaugural User Group Meeting, will be held on May 19th and 20th, 2005 in Budapest, Hungary. The meeting will include user presentations, workshops, a development roundtable and scientific posters. The social program includes a winetasting event and banquet for the evening of the 19th. To register and to submit oral or poster presentations, please visit http://www.chemaxon.hu/forum/ftopic272.html. All presentation abstracts should be received by March 1st, 2005. For more information please visit the UGM forum threads at http://www.chemaxon.hu/forum/forum22.html We look forward to seeing you in May. -- Alex Allardyce Communications Director Chemaxon Ltd Maramaros kvz 3/a Budapest, 1037 Hungary Tel.: +361 4532658 Fax.: +361 4532659 e-mail: aa[at]chemaxon.com