From chemistry-request@ccl.net Mon Feb 14 08:46:48 2005 Received: from smtp.uni-oldenburg.de (smtp.uni-oldenburg.de [134.106.87.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1EDklII001816 for ; Mon, 14 Feb 2005 08:46:47 -0500 Received: from einstein (einstein.chemie.uni-oldenburg.de [134.106.214.52]) by smtp.uni-oldenburg.de (8.12.11/8.12.11) with ESMTP id j1ECUf0N018267 for ; Mon, 14 Feb 2005 13:30:41 +0100 To: chemistry ^^^ ccl.net Subject: reading in orbitals Date: Mon, 14 Feb 2005 13:29:57 +0100 From: =?iso-8859-15?Q?Eva_B=F6lter?= Content-Type: text/plain; format=flowed; delsp=yes; charset=iso-8859-15 MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Message-ID: User-Agent: Opera M2/7.54 (Win32, build 3870) X-PMX-Version: 4.7.0.111621, Antispam-Engine: 2.0.2.0, Antispam-Data: 2005.2.14.4 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT,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 Hello everyone! I read an article about calculating the magnetical coupling in a Cl2Ti-O-TiCl2-Komplex. In one part is says: "...the clorine is not allowed to occur during the calculation. This is accomplished by taking the orbitals of chlorine character obtained from the RHF triplet wave function and inserting them into the unrestricted high spin and broken symmetry low spin wave functions." How can I do this and is this possible with GAUSSIAN too? The authors did not mention the Programm they calculated with. Greetings and thank you. Eva From chemistry-request@ccl.net Mon Feb 14 03:33:38 2005 Received: from web52301.mail.yahoo.com (web52301.mail.yahoo.com [206.190.39.96]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j1E8XagP022685 for ; Mon, 14 Feb 2005 03:33:37 -0500 Received: (qmail 95902 invoked by uid 60001); 14 Feb 2005 07:33:35 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=VQdEUleEN2MoOVhcd13J5vO6m1Jei22bYjARHHpBeJXX14yc8DOZ95WUpvUlRRsBdGjRXXJB4RT5dQC9udMcdXR/jn2bmCeTUO2CdxoceMQxHYhehUkpGkTmDi4Jio5dKhTz6MlYBk6WaEIqlYa3ZSOYm4rRf1Zffoeu1DfFiaY= ; Message-ID: <20050214073335.95900.qmail ^^^ web52301.mail.yahoo.com> Received: from [80.191.213.6] by web52301.mail.yahoo.com via HTTP; Sun, 13 Feb 2005 23:33:34 PST Date: Sun, 13 Feb 2005 23:33:34 -0800 (PST) From: talia Subject: gaussian To: chemistry ^^^ server.ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1462250021-1108366414=:94888" X-Spam-Status: No, hits=3.6 required=7.5 tests=HTML_20_30,HTML_MESSAGE, MK_BAD_HTML_04,RCVD_IN_DSBL,RCVD_IN_NJABL,RCVD_IN_NJABL_PROXY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-1462250021-1108366414=:94888 Content-Type: text/plain; charset=us-ascii Dear cclers Hello we have run in to a problem running gaussian 98 A7. the input and out put file for banzocyclooctanone is listed below please write me why i obtain error and helpme out on this problem ******************************************** Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 14-Jan-2002 ********************************************* %Mem=256Mb %Rwf=f1,250MW,f2,250MW,f3,250MW,f4,250MW %CHK=E ------------------------------------------ # MP2/6-311G maxdisk=8GB # Scf=Direct Freq Inv2: IOpt= 1 Iter= 1 AM= 5.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 574 with in-core refinement. Form MO integral derivatives with frozen-active canonical formalism. MDV= 33554432. Discarding MO integrals. Reordered first order wavefunction length = 118826528 WUsed= 104853862 WInt= 1888768 WEnd= 529060352 Dk804= 207314368 Dk1111= 0 Dk1112= 681356368 MaxDsk= 1073741824 LAFull= 118826528 LimDsk= 1073741824 NUsed= 1746241938 1256599980 912923038 876431785 -112734200 659477576 In DefCFB: NBatch= 3, ICI= 47, ICA= 55, LFMax= 16 Large arrays: LIAPS= 565070660, LIARS= 99269170 words. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 32682026 LASXX= 185804207 LTotXX= 185804207 LenRXX= 374735559 LTotAB= 188931352 MaxLAS= 198211079 LenRXY= 0 NonZer= 560539766 LenScr= 873491675 LnRSAI= 4217257 LnScr1= 39007912 MaxDsk= 1073741824 Total= 1291452403 SrtSym= T ITran= 4 No file to extend for IUnit= 1 -- out of disk space. Error termination in NtrErr: NtrErr called from NtrExt. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-1462250021-1108366414=:94888 Content-Type: text/html; charset=us-ascii
Dear cclers
Hello
we have run in to a problem running gaussian 98 A7.
the input and out put file for banzocyclooctanone is listed below
please write me why i obtain error and helpme out on this problem
 ********************************************
 Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
                  14-Jan-2002
 *********************************************
 %Mem=256Mb
 %Rwf=f1,250MW,f2,250MW,f3,250MW,f4,250MW
 %CHK=E
 ------------------------------------------
 # MP2/6-311G maxdisk=8GB # Scf=Direct Freq
 
Inv2:  IOpt= 1 Iter= 1 AM= 5.23D-15 Conv= 1.00D-12.
 Inverted reduced A of dimension 574 with in-core refinement.
 Form MO integral derivatives with frozen-active canonical formalism.
 MDV=    33554432.
 Discarding MO integrals.
             Reordered first order wavefunction length =    118826528
 WUsed=    104853862 WInt=       1888768 WEnd=     529060352
 Dk804=    207314368 Dk1111=           0 Dk1112=   681356368
 MaxDsk=  1073741824 LAFull=   118826528 LimDsk=  1073741824
 NUsed= 1746241938 1256599980  912923038  876431785 -112734200  659477576
 In DefCFB: NBatch=  3, ICI= 47, ICA= 55, LFMax= 16
             Large arrays: LIAPS=   565070660, LIARS=    99269170 words.
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             1 LenV=      32682026
 LASXX=    185804207 LTotXX=   185804207 LenRXX=   374735559
 LTotAB=   188931352 MaxLAS=   198211079 LenRXY=           0
 NonZer=   560539766 LenScr=   873491675 LnRSAI=     4217257
 LnScr1=    39007912 MaxDsk=  1073741824 Total=   1291452403
 SrtSym=           T ITran=            4
 No file to extend for IUnit=  1 -- out of disk space.
 Error termination in NtrErr:
 NtrErr called from NtrExt.


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http://mail.yahoo.com --0-1462250021-1108366414=:94888-- From chemistry-request@ccl.net Mon Feb 14 13:35:11 2005 Received: from hermes1.cf.ac.uk (hermes1.cf.ac.uk [131.251.0.112]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1EIZAII012345 for < ccl.net>; Mon, 14 Feb 2005 13:35:10 -0500 Received: from maincf1p.cf.ac.uk ([131.251.4.20]) by hermes1.cf.ac.uk with esmtp (Exim 4.34) id 1D0jsb-0000TQ-Kd for chemistry >< ccl.net; Mon, 14 Feb 2005 17:19:25 +0000 Received: from Cardiff_University-MTA by MAINCF1P.cf.ac.uk with Novell_GroupWise; Mon, 14 Feb 2005 17:19:25 +0000 Message-Id: < MAINCF1P.cf.ac.uk> X-Mailer: Novell GroupWise Internet Agent 6.5.3 Date: Mon, 14 Feb 2005 17:19:08 +0000 From: "Jamie Platts" < Cardiff.ac.uk> To: < ccl.net> Subject: Cubegen for Laplacian Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Spam-Status: No, hits=4.0 required=7.5 tests=ALUSSINAN_5,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 CCL'ers, Does anyone know if the ability to calculate cubes of the Laplacian has been deprecated in Gaussian03? Following the manual, I tried the following: > cubegen 0 laplacian frag1.fchk lap.cub 0 h and got this error: What=LAPLACIAN Unrecognized command in CubeGen. Error termination via Lnk1e at Mon Feb 14 17:12:31 2005. All other cubegen runs (density, potential etc) seem fine. Am I missing something? Thanks in advance, Jamie ---------------------------------------------------------- Jamie Platts School of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts >< cf.ac.uk P.O. Box 912 FAX: +44 (0) 2920 874030 Cardiff CF10 3TB www.cf.ac.uk/chemy From chemistry-request@ccl.net Mon Feb 14 14:05:12 2005 Received: from wproxy.gmail.com (wproxy.gmail.com [64.233.184.193]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1EJ5BII013626 for ; Mon, 14 Feb 2005 14:05:11 -0500 Received: by wproxy.gmail.com with SMTP id 63so378086wri for ; Mon, 14 Feb 2005 11:05:11 -0800 (PST) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding; b=XqGY46tWLEk3XTMSDYMPSm+LUQiIPwwawy33wKUYWYj6J9oSapJ0hQqvzGh1LY0/XRDow0eQ/GS11QnDgN/GDxsIxe3vmC/xCkZTgu9mZMLSI7aeNLTteTfY4I7ll77RKVjoMV4eyF55eEPPKyREFvhcoa/IaSTaXm3ZKgi1dmM= Received: by 10.54.20.71 with SMTP id 71mr43116wrt; Mon, 14 Feb 2005 10:05:10 -0800 (PST) Received: by 10.54.20.47 with HTTP; Mon, 14 Feb 2005 10:05:10 -0800 (PST) Message-ID: <7530258805021410051441c3c:at:mail.gmail.com> Date: Mon, 14 Feb 2005 21:05:10 +0300 From: polumrak Reply-To: polumrak To: chemistry:at:ccl.net Subject: end-of-line and Gaussian for Linux Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII 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 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; }