From boyd@chem.iupui.edu Wed Jan 17 10:34:36 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.6.10/950822.1) id KAA03212; Wed, 17 Jan 1996 10:28:03 -0500 Return-receipt-to: Boyd Received: from macgw.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I043L6Y7SG0079ZU@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Wed, 17 Jan 1996 10:24:26 -0500 Date: Wed, 17 Jan 1996 10:21:58 -0500 From: Boyd Subject: FREE BOOKS To: OSC CCL Message-id: <01I043L6ZADE0079ZU@INDYVAX.IUPUI.EDU> Content-transfer-encoding: 7BIT Would you like your library to receive a set of "Reviews in Computational Chemistry"? With tight library budgets these days, many libraries have an urgent need for current books. To show our appreciation to our readers, we will donate a set (Volumes 1-7, 1990-1995) with a retail value of $724 to a departmental, college, or university library. The selection will be at random based on your letting us know the need. To enter on behalf of your library, just send the name of your librarian and their postal address to: boyd@chem.iupui.edu. In the Subject line put the words FREE BOOKS. In the body of the e-mail include one sentence about why your library could use these books, and include your own email address and affiliation. The winner will be picked by random and announced over the OSC CCL. The deadline for receipt of entries is February 1, 1996. Other information about "Reviews in Computational Chemistry" is in the Home Page at http://chem.iupui.edu/~boyd/rcc.html Best wishes for 1996, Dr. Kenny B. Lipkowitz Dr. Donald B. Boyd Indiana University-Purdue University at Indianapolis Co-Editors, "Reviews in Computational Chemistry" From qtmtulio@cc.fc.ul.pt Wed Jan 17 10:34:40 1996 Received: from skull.cc.fc.ul.pt for qtmtulio@cc.fc.ul.pt by www.ccl.net (8.6.10/950822.1) id KAA03256; Wed, 17 Jan 1996 10:31:00 -0500 From: Mario Tulio Rosado To: chemistry@www.ccl.net Subject: gaussian & windows95 (summary) X-Mailer: ScoMail 1.0 Date: Wed, 17 Jan 1996 16:30:03 +0100 (LISBOA) Message-ID: <9601171630.aa25018@skull.cc.fc.ul.pt> Dear CCL, Here goes the summary of the answers i got to the following request that i posted before xmas: >I have been working with Gaussian 92 for Windows / DFT under Windows 3.1 >We now upgraded our system to Windows 95. Gaussian fails to run jobs >(aborting allways at link 101 (L101.EXE) ) and returns an error message >refering to OS error code 15. > >My question is: > >Is thhere a way to overcome this, or it is impossible to run Gaussian >under windows95? >Help would be apreciated. Thanks in advance. >Answers will be summarized. > > Mario Tulio Rosado > Dept of Chemistry of the > Faculty of Science of the > University of Lisbon > PORTUGAL > ----------------------------ANSWERS------------------------------------------------- >I do not know about Gaussian, but it appears that our own software will >not run properly under Windows 95 unless the "Regional Settings" are set >to "English (United States)". We do not know why; there is some problem >involving a failure to recognise text strings that are sent through the >Dynamic Data Exchange, or even just read from text files -- even though >the software and the data files are not changed. You might try changing >your settings to "English (United States)" to see if that helps. > >The problem appears to be quite specific. "English (Canadian)" does not >let the software work; I do not know what Microsoft thinks is the difference >between Canadian and U.S. English, and I am not sure that I want to know. >"English (British)", "English (Irish)", "Spanish (Modern sort)", and the >"Standard" versions of German, Dutch, and French also fail. It was at >this point that I stopped looking. > >Joel > >------------ >Joel Polowin, Ph.D. Manager, Scientific Support >Email to: polowin@hyper.com > >Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 >Info requests to: info@hyper.com Support questions to: support@hyper.com >Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com >WWW: http://www.hyper.com/ > ______________________________________________________________________ >Dear Mario: > >We had confirmed this here in our department, both by checking with the >Gaussian personnel (who told us G92 / Win would not run under Win95) and >by experience, when someone from another group reported the same problem >you did. > >The support at Gaussian said it would be necessary to upgrade. > >I hope this helps. > >Regards, > >Michael > >________________________________________________________________________________ > > Michael D. Bartberger bartberg@chem.ufl.edu TEL: (352) 392-3580 > Department of Chemistry bartberg@qtp.ufl.edu FAX: (352) 846-0296 > University of Florida > Gainesville, FL 32611 > USA >________________________________________________________________________________ ______---------------------------------------------------------------------------- Dear Mario Tulio Rosado, It is impossible to run g92w from win95. I had the same problem. The solution is: start win 3.1 from win95 and start g92w from win 3.1. It is working, although this is not a confortable solution. Gabor -- Gabor I. Csonka Budapest University of Technology FAX: (361) 463.36.42 Inorganic Chemistry Dept. Ch. Bldg csonka@web.inc.bme.hu H-1111, Bp. Szent Gellert ter 4 http://web.inc.bme.hu/~csonka/csg.html ------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------- I do not know about Gaussian, but it appears that our own software will not run properly under Windows 95 unless the "Regional Settings" are set to "English (United States)". We do not know why; there is some problem involving a failure to recognise text strings that are sent through the Dynamic Data Exchange, or even just read from text files -- even though the software and the data files are not changed. You might try changing your settings to "English (United States)" to see if that helps. The problem appears to be quite specific. "English (Canadian)" does not let the software work; I do not know what Microsoft thinks is the difference between Canadian and U.S. English, and I am not sure that I want to know. "English (British)", "English (Irish)", "Spanish (Modern sort)", and the "Standard" versions of German, Dutch, and French also fail. It was at this point that I stopped looking. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ ---------------------------------------------------------------------------- ----------------------------------------------------------------------------- I saw your post to the CCL about using G92W under Windows 95. I am sorry but it is not possible. With G94W we were able to make it work but it requires changes which cannot be adapted to G92W. We have a trade-in price for users of G92W, $450.00, to upgrade to G94W which is shipping now. Douglas J. Fox Director of Technical Support help@gaussian.com ------------------------------------------------------------------------------- ---------------------------------END OF ANSWERS-------------------------------- THANKS TO EVERYBODY THAT ANSWERED Mario Tulio Rosado From zuilhof@chem.chem.rochester.edu Wed Jan 17 15:37:15 1996 Received: from chem.chem.rochester.edu for zuilhof@chem.chem.rochester.edu by www.ccl.net (8.6.10/950822.1) id PAA08948; Wed, 17 Jan 1996 15:28:19 -0500 Received: (from zuilhof@localhost) by chem.chem.rochester.edu (8.7.1/8.7.1) id PAA01578; Wed, 17 Jan 1996 15:23:17 -0500 (EST) Date: Wed, 17 Jan 1996 15:23:16 -0500 (EST) From: Han Zuilhof To: chemistry@www.ccl.net cc: frisch@lorentzian.com, Han Zuilhof Subject: IRC problems in Gaussian 94 occur also with OPT=QST2 option Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CLL netters, Recently a problem regarding IRC calculations in Gaussian 94 was brought up. Mike Frisch clarified the discussion by stating that LST does in itself not yield a real transition state, and that the new OPT=QST2 routine should be used. However, this does not solve the 'out of range' error! I've bumped into it several times myself, using the OPT=QST2 method (and confirming frequencies) in G94 (versions B3 and C3). A condensed file example of input and output is given at the end of this letter. I hope that further discussion of this problem on the CCL net will clarify this situation. IRC is conceptually a very nice tool, but I've found it in several cases to be troublesome or even impossible to get it to work within G94. The 'out of range' problem is just one of them. It would be helpful to find out precisely a) what this error means, and -more importantly- b) how one can get around it. Another problem I bumped into is that the IRC on a TS (as optimized with OPT=QST2 and checked with FREQ) simply doesn't "leave the area" on the potential energy surface around the TS, and yields after 2-5 steps a geometry nearly identical to the TS as one of its minima. Here a 'way around' is sometimes to start the IRC from a geometry close to the TS along a 'self-chosen' reaction coordinate (choice base on e.g the character of the imaginary frequency), but this trick is both somewhat arbitrary and also not-infallable. If someone knows how to deal with this problem, I would be very glad! Thanks in advance to anyone who can help, Han Zuilhof -------------------------------------------------------------------------- Gaussian 94 .com input file and excerpt of .log output file: %chk=c110507for #p irc=(maxpoints=100,rcfc,forward) geom=check guess=read uhf/6-31G(d) c110507for;forward IRC TS H2O + 2-Me-butane catrad at 2-pos; 1,2 ----------------------------------------------------------------------- *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 13-Jan-1996 *************************************** %chk=c110507for ---------------------------------------------------------------------- #p irc=(maxpoints=100,rcfc,forward) geom=check guess=read uhf/6-31G(d) ---------------------------------------------------------------------- c110507for;forward IRC TS H2O + 2-Me-butane catrad at 2-pos; ------------------------------------------------------------ Redundant internal coordinates taken from checkpointfile: c110507for.chk (stuff deleted) Route: #P FREQ=NORAMAN GUESS=READ GEOM=CHECK UHF/6-31G* Cartesian force constants read from checkpoint file: (stuff deleted) (Enter /usr/local/g94/l716.exe) OPERATION ON FILE OUT OF RANGE. FILEIO: IOPER= 2 IFILNO(1)=-10511 LEN= 4559 IPOS= 2 Q= 27356885 6 dumping /fiocom/, unit = 1 nfiles = 69 sizext = 524288 winblk = 64 defal = T lstwrd = 4099136 number 0 0 0 0 0 0 0 base 151424 116480 46656 1128448 1187456 1093376 122880 end 152704 118720 46720 1138304 3574784 1107328 122944 end1 152704 118720 46720 1138304 3574784 1107328 122944 wr pntr 151424 116480 46656 1128448 1187456 1093376 122880 rd pntr 151424 116480 46656 1128448 1187456 1093376 122880 (stuff deleted) Error termination in NtrErr: NtrErr called from FileIO. ****************************************************************************** ** Dr. Han Zuilhof ** e-mail: ZUILHOF@chem.chem.rochester.edu ** ** Department of Chemistry ** ** ** University of Rochester ** ** ** Rochester, NY, 14627 ** Fax: (716) 473-6889 ** ** USA ** Voice: (716) 275-2219 ** ****************************************************************************** ** ** ** "Excite a photochemist!" ** ** ** ******************************************************************************