From chemistry-request@ccl.net Tue Feb 15 11:32:26 2005 Received: from osgood.cc.nd.edu (osgood.cc.nd.edu [129.74.250.227]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1FGWPGg023309 for ; Tue, 15 Feb 2005 11:32:25 -0500 Received: from localhost (localhost [127.0.0.1]) by osgood.cc.nd.edu (Switch-3.1.7/Switch-3.1.7) with ESMTP id j1FGWN6M010505; Tue, 15 Feb 2005 11:32:23 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Tue, 15 Feb 2005 11:32:23 -0500 Message-ID: <1108485143.4212241704fd7 :a: webmail.nd.edu> Date: Tue, 15 Feb 2005 11:32:23 -0500 From: Jan K Labanowski To: chemistry :a: ccl.net Cc: "P.K.Chattaraj" Subject: Special Issue on Chemical Reactivity and Conceptual DFT MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.6 X-Originating-IP: 129.74.52.62 X-ND-MTA-Date: Tue, 15 Feb 2005 11:32:25 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4427 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 Dear CCL, COMING SOON: A special thematic issue of the Journal of Chemical Sciences ( http://www.iisc.ernet.in/academy/chemsci/ ) [Formerly Proceedings (Chemical Sciences) of the Indian Academy of Sciences, Bangalore] on Chemical Reactivity and Conceptual Density Functional Theory Guest Editor : P. K. Chattaraj List of Contributors (Tentative) A. Aizman (Chile) T. Mineva (Bulgaria) N. Aquino (Mexico) J. S. Murray (USA) P. Ayers (Canada) A. Nagy (Hungary) R. Balawender (Poland + Belgium) R. F. Nalewajski (Poland) P. Bultinck (Belgium) P. Ordon (Poland + Japan) R. Carbo Dorca (Spain + Belgium) J. Ortiz (USA) G. Cardenas-Jiron (Chile) S. Pal (India) A. Cedillo (Mexico) R. G. Parr (USA) E. Chamorro (Chile) F. A. Pasha (India) A. Chatterjee (Japan) R. G. Pearson (USA) H. Chermette (France) P. Perez (Chile) R. Contreras (Chile) P. Politzer (USA) F. De Proft (Belgium) N. Russo (Italy) M. Duran (Spain) G. N. Sastry (India) P. Fuentealba(Chile) A. Savin (France) M. Galvan (Mexico +UK) K. D. Sen (India) J. Garza (Mexico) P. Senet (France) P. Geerlings (Belgium) P. P. Singh (India) S. K. Ghosh (India) M. Sola (Spain) P. Kolandaivel (India) V. Subramanian (India) J. Korchowiec (Poland + Japan) L. v. Szentpaly (Germany) W. Langenaeker (Belgium) A. Tachibana (Japan) M. Levy (USA) A. Toro-Labbe (Chile) S. Liu (USA) R. Vargas (Mexico) J. Melin (USA + Chile) A. Vela (Mexico) F. Mendez (Mexico) From chemistry-request@ccl.net Tue Feb 15 00:48:00 2005 Received: from web52303.mail.yahoo.com (web52303.mail.yahoo.com [206.190.39.98]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j1F5lxII000861 for ; Tue, 15 Feb 2005 00:47:59 -0500 Received: (qmail 91795 invoked by uid 60001); 15 Feb 2005 05:47:59 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=lxc/rQyuznDHAS135nc344mOLnrdp6kvMEqEaIQBm16KiepsgpkVfQ6yY+5p3yk8XZBdxfn9djaNDclyq5YsTD1QQmRXV/eTwg0GqTdNfyGsA748FVjAPfTeoEmTfbHiK44FRzkj7q5EAokZHH9P9Y4SQSJFteTFlzKAEvGitxY= ; Message-ID: <20050215054759.91793.qmail [a] web52303.mail.yahoo.com> Received: from [80.191.213.6] by web52303.mail.yahoo.com via HTTP; Mon, 14 Feb 2005 21:47:59 PST Date: Mon, 14 Feb 2005 21:47:59 -0800 (PST) From: talia Subject: help me To: chemistry [a] server.ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-867058708-1108446479=:90860" X-Spam-Status: No, hits=6.3 required=7.5 tests=HTML_30_40,HTML_MESSAGE, HTML_TAG_EXISTS_TBODY,MK_BAD_HTML_04,RCVD_IN_DSBL,RCVD_IN_NJABL, RCVD_IN_NJABL_PROXY,RM_rbt_Font0Pt autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-867058708-1108446479=:90860 Content-Type: text/plain; charset=us-ascii Hello Dr: Thanks a lot for your mail but unfortunately my gaussian can not run with more than 4 rwf and i obtain error in first run plase show a way and tell me how i can increase maxdisk. the input file is listed below : rwf=rwf1,250mw,rwf2,250mw,rwf3,250mw,rwf4,250mw.rwf5,250mw,rwf6,250mw ,rwf7,250mw,rwf8,250mw but my gaussian not task by this input but runing by 4 rwf and i obtain error thanks __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-867058708-1108446479=:90860 Content-Type: text/html; charset=us-ascii
Hello Dr:
Thanks a lot for your mail
but unfortunately my gaussian can not run with more than 4 rwf and i obtain error in first run
plase show a way and tell me how i can increase maxdisk.
the input file is listed below :
rwf=rwf1,250mw,rwf2,250mw,rwf3,250mw,rwf4,250mw.rwf5,250mw,rwf6,250mw
,rwf7,250mw,rwf8,250mw
but my gaussian not task by this input but runing by 4 rwf and i obtain error
thanks

__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com --0-867058708-1108446479=:90860-- From chemistry-request@ccl.net Tue Feb 15 07:41:08 2005 Received: from mserv7.dl.ac.uk (mail.dl.ac.uk [148.79.80.138]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1FCf5Gg014516 for ; Tue, 15 Feb 2005 07:41:06 -0500 X-DL-MFrom: X-DL-Connect: Received: from exchange10.dl.ac.uk (exchange10.dl.ac.uk [148.79.163.40]) by mserv7.dl.ac.uk (8.12.10/8.12.8/[ref postmaster !v! dl.ac.uk]) with ESMTP id j1FBTZRZ014901; Tue, 15 Feb 2005 11:29:35 GMT Received: from exchange02.dl.ac.uk ([148.79.80.19]) by exchange10.dl.ac.uk with Microsoft SMTPSVC(6.0.3790.0); Tue, 15 Feb 2005 11:29:34 +0000 Importance: normal Priority: normal Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: CCP1 Study Weekend 2005 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.3790.181 Date: Tue, 15 Feb 2005 11:29:34 -0000 Message-ID: <77673C9ECE12AB4791B5AC0A7BF40C8F75A291 !v! exchange02.fed.cclrc.ac.uk> X-MS-Has-Attach: X-MS-TNEF-Correlator: thread-index: AcUM98jmOMnYzUbkQqq65mVzftbA0QAAANlgAZYnLaA= From: "Sherwood, P \(Paul\)" To: , X-OriginalArrivalTime: 15 Feb 2005 11:29:34.0946 (UTC) FILETIME=[A01CFC20:01C51351] X-CCLRC-SPAM-report: 0 : X-Scanned-By: MIMEDefang 2.37 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by mserv7.dl.ac.uk id j1FBTZRZ014901 X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 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 Colleague, Please see the attached announcement for the CCP1 Study Weekend. **** Please note **** that if you would like to take advantage of the hotel rooms we have reserved for this event we need you to register before Wednesday 23/2/2005, as we will have to release any remaining room at that point. best regards, Paul ===================================================================== CCP1 Study Weekend 2005 "Chemical Reactivity of Large Systems" 5th-6th March, 2005 at CCLRC Daresbury Lab. Warrington WA4 4AD, UK. This workshop, organized under the auspices of EPSRC Collaborative Computational Project 1 (CCP1, www.ccp1.ac.uk), aims to bring together researchers in computational molecular electronic structure and dynamics, and will be focused on two closely related themes: * How chemical reactivity studies can be performed on systems with a large number of degrees of freedom, including the computation of reaction rates, and * how quantum chemical approaches can be applied to such complex systems, including QM/MM, linear scaling methods and high performance computing. The provisional programe includes Dr Koji Ando (Birmingham) Prof Chris Reynolds (Essex) Dr Marcus Elstner (Heidelberg) Prof Dr Notker Rvsch (Munich) Prof Martyn Guest (Daresbury) Prof Dr Martin Sch|tz (Regensburg) Prof Ian Hillier (Manchester) Prof Jose Soler (Madrid) Prof Jonathan Hirst (Nottingham) Prof Ian Williams (Bath) Dr Tanja van Mourik (UCL) Dr Joost VandeVondele (Cambridge) Dr Adrian Mulholland (Bristol) Please see http://www.ccp1.ac.uk/StudyWeekend2005 for the full programme and on-line registration. Please contact Paul Sherwood (p.sherwood !v! dl.ac.uk) or Peter Knowles (KnowlesPJ !v! cardiff.ac.uk) for more information. -- =================================================================== Dr Paul Sherwood, email: p.sherwood !v! daresbury.ac.uk CCLRC Daresbury Lab, tel: +44-1925-603553 Warrington, fax: +44-1925-603634 WA4 4AD, UK. http: http://www.cse.clrc.ac.uk =================================================================== From chemistry-request@ccl.net Tue Feb 15 05:58:40 2005 Received: from smtp203.mail.sc5.yahoo.com (smtp203.mail.sc5.yahoo.com [216.136.129.93]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j1FAwcGg010929 for ; Tue, 15 Feb 2005 05:58:39 -0500 Received: from unknown (HELO ?192.168.10.3?) (pis?diez@163.10.18.18 with plain) by smtp203.mail.sc5.yahoo.com with SMTP; 15 Feb 2005 10:58:37 -0000 Message-ID: <4211D3B9.6010106-.at.-yahoo.com.ar> Date: Tue, 15 Feb 2005 07:49:29 -0300 From: Reinaldo Pis Diez User-Agent: Mozilla Thunderbird 0.9 (X11/20041103) X-Accept-Language: en-us, en MIME-Version: 1.0 To: Lista de la CCL Subject: Re: CCL:end-of-line and Gaussian for Linux References: <7530258805021410051441c3c-.at.-mail.gmail.com> In-Reply-To: <7530258805021410051441c3c-.at.-mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.5 required=7.5 tests=BAD_YAHOOMSGID autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net polumrak wrote: > > We've start using Gaussian only 6 month ago and... > Well, that's a common problem - input files, created with GaussView > for Windows comes in windows end-of-line format, which is not > acceptable for UNIX Gaussian. > Yes, you can convert them with something like Openoffice.org, Kate... > or any another X editor... But who need that? There's an utility in Linux (at least) called dos2unix doing what you need, "dos2unix -n input.gjf input.com". There's no need to reinvent the wheel. Regards, Reinaldo From chemistry-request@ccl.net Tue Feb 15 06:12:55 2005 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1FBCrGg011478 for ; Tue, 15 Feb 2005 06:12:53 -0500 Received: from drugs.ucd.ie (137.43.140.40) by hawk.dcu.ie (7.0.016) id 41108D1900B14305; Tue, 15 Feb 2005 09:51:26 +0000 Subject: Re: CCL:end-of-line and Gaussian for Linux From: "Noel O'Boyle" Reply-To: noel.oboyle-.at.-ucd.ie To: polumrak Cc: chemistry-.at.-ccl.net In-Reply-To: <7530258805021410051441c3c-.at.-mail.gmail.com> References: <7530258805021410051441c3c-.at.-mail.gmail.com> Content-Type: text/plain Message-Id: <1108460705.3517.296.camel-.at.-drugs.ucd.ie> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-9) Date: Tue, 15 Feb 2005 09:45:05 +0000 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.6 required=7.5 tests=FVGT_m_MULTI_ODD2, IMPRONONCABLE_1,SMILEY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Nice program, but this is a well-known problem and the solution is available for both Windows and Linux: dos2unix and unix2dos Noel On Mon, 2005-02-14 at 18:05, polumrak wrote: > Hello guys! > > We've start using Gaussian only 6 month ago and... > Well, that's a common problem - input files, created with GaussView > for Windows comes in windows end-of-line format, which is not > acceptable for UNIX Gaussian. > Yes, you can convert them with something like Openoffice.org, Kate... > or any another X editor... But who need that? > So Mr. Svetlichny wrote the tiny utility, which we call Converter. > It simply deletes wrong EOLs from files which you gives them. > I know that people can easily do that with one line Perl or Python > script, but... who cares? :))) > > That's ANSI C source code. If you want to use converter, save it to > file, (name it "converter.c" for example), then just compile it with > your favorite compiler. > On Linux you can make so: > gcc -o converter converter.c > then run binary converter: ./converter > You will see its output. Of course you need gcc installed. > You can do that under Windows with your favorite C compiler. > > So now just type in something like that: > >./converter lalala.gjf lalala.com > under Linux, or > converter.exe lalala.gjf lalala.com > And you will get your desired input for UNIX Gaussian :) > > Okay, that's it: > > /* delete 0d from string */ > > > #include "stdio.h" > #include "string.h" > #include > > int main(int argc, char * argv[]) > { > > char szBin[50], szHex[50]; > char iData; > FILE *fpBin, *fpHex; > > if (argc<2) > { > printf("\Deletes 0x0d at the end of every string \n"); > printf("Usage: convert inputfile.ext outputfile.ext \n"); > printf("14 feb 2005 by V.Svetlychny\n"); > printf("\n"); > exit(0); > }; > > > /* make filenames */ > strcpy(szBin, argv[1]); > strcpy(szHex, argv[2]); > fpBin = fopen(szBin,"rb"); > if (fpBin==NULL) > { > printf("Cannot open %s\n",szBin); > exit(1); > } > > fpHex = fopen(szHex,"wb"); > if (fpHex==NULL) > { > printf("Cannot open %s\n",szHex); > exit(1); > } > > /* read and write */ > putchar('\n'); > printf("Writing to %s:\n",szHex); > putchar('\n'); > putchar('\n'); > > while (1) { > iData=fgetc(fpBin); > if(iData==EOF) break; > putchar(iData); > if(iData != 0x0d) fputc(iData, fpHex); > }; > fclose(fpBin); > fclose(fpHex); > putchar('\n'); > putchar('\n'); > putchar('\n'); > printf("End of file\n"); > > return 0; > > } > > > -= 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > >