From jig@qorg.unizar.es Tue May 7 03:51:24 1996 Received: from qorg.unizar.es for jig@qorg.unizar.es by www.ccl.net (8.7.1/950822.1) id CAA24325; Tue, 7 May 1996 02:52:41 -0400 (EDT) Message-Id: <199605070652.CAA24325@www.ccl.net> Received: by qorg.unizar.es (1.37.109.4/16.2) id AA03424; Tue, 7 May 96 08:52:24 GMT From: Jose Ignacio Garcia Subject: G94: IRC calculation To: chemistry@www.ccl.net Date: Tue, 7 May 96 8:52:23 MET Mailer: Elm [revision: 70.85] Dear CCLers, I am trying to carry out my first IRC calculation with Gaussian 94. You guessed it: the attempt has been unsuccessful! I am using the following keywords: > #MP2=SemiDirect MaxDisk=700000000 6-31G* SCF=DIRECT GEOM=CheckPoint > IRC=(Forward,CalcFC,Internal,StepSize=50) and I recover the following message after a couple of seconds: ..Geometry taken from the checkpoint file... > IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC > Berny reaction coordinate optimization. > FILEIO OPERATION ON NON-EXISTANT FILE. > FILEIO: IOPER= 2 IFILNO(1)= -507 LEN= 8401 IPOS= 0 Q= 270587056 > ) > > dumping /fiocom/, unit = 1 nfiles = 16 sizext = 524288 winblk = 1024 > defal = T lstwrd = 66560 > ...stuff deleted... > dumping /fiocom/, unit = 3 nfiles = 1 sizext = 524288 winblk = 1024 > defal = T lstwrd = 66560 > > number 0 > base 1024 > end 66560 > end1 66560 > wr pntr 1024 > rd pntr 1024 > Error termination in NtrErr: > NtrErr called from FileIO. >Segmentation fault - core dumped >1.1u 0.2s 0:02 46% 0+0k 69+2io 59pf+0w Somebody can tell me what is going wrong? Thank you in advance. Jose Ignacio -- -------------------------------------------------------------------------------- Dr. Jose Ignacio Garcia-Laureiro Phone : 34-(9)76-762077 Departamento de Quimica Organica 761210 Instituto de Ciencia de Materiales de Aragon Fax : 34-(9)76-761159 C.S.I.C.-Universidad de Zaragoza e-mail: jig@qorg.unizar.es E-50009 ZARAGOZA (SPAIN) jig@msf.unizar.es jig@posta.unizar.es -------------------------------------------------------------------------------- "And all this science I don't understand it's just my job five days a week..." ELTON JOHN - Rocket man -------------------------------------------------------------------------------- From Frederic.Bouyer@der.edfgdf.fr Tue May 7 05:02:31 1996 Received: from cf01 for Frederic.Bouyer@der.edfgdf.fr by www.ccl.net (8.7.1/950822.1) id EAA24946; Tue, 7 May 1996 04:33:48 -0400 (EDT) Received: from clserv02.edf.fr (clserv02.edf.fr [130.98.118.118]) by cf01 (8.6.12/8.6.12) with ESMTP id KAA21702; Tue, 7 May 1996 10:35:20 +0200 Received: from ret45ab.der.edf.fr (ret45ab.der.edf.fr [192.93.107.28]) by clserv02.edf.fr (8.6.12/8.6.12) with ESMTP id KAA27722; Tue, 7 May 1996 10:32:45 +0200 Received: by ret45ab.der.edf.fr (940816.SGI.8.6.9/940406.SGI.AUTO) id KAA07290; Tue, 7 May 1996 10:32:07 +0200 From: "Frederic Bouyer" Message-Id: <9605071032.ZM7288@ret45ab.der.edf.fr> Date: Tue, 7 May 1996 10:32:06 -0600 In-Reply-To: "CCL:Free Energy of Aluminium Hydroxide species." (May 3, 2:13pm) References: <01I49SRTILEQ9VURBD@Levels.UniSA.Edu.Au> X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Subject: Re: CCL:Free Energy of Aluminium Hydroxide species. Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello Andrea, Yes, it is possible to calculate free enthalpy (or all thermochemical quantities) of species at the temperature you want. But remind that this thermochemical quantities you could calculate refer to the gas compounds. I do not know exactly about COSMO routine, if it could be useful for solvated species (liquid phase), and thermochemistry you might do. For the gas phase however, with MOPAC, you could use the keyword: THERMO, in conjunction with the ROT keyword, you must use. The later corresponds to the symmetry number of the molecule, usefull for the rotational contribution. You can specify the temperature also. You can find a complete description of the thermochemistry of gas species at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/MASTER/master_readme.html an old page I wrote few months ago. You could use either Gaussian or Gamess. Both codes can extract thermoquantities you want. But, in any case, you can extract thermoquantities from every code you have - I mean from every structure, symmetry number, frequencies you could compute for the compound under study. If the code you have does not calculate thermochemical functions (like MOPAC), I might recommend the small scripts I wrote with Mathematica, or the Macintosh application (easy to use) for calculating thermochemical functions. Have a look at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/software.html and see the MASTER packages (Mathematica scripts) or MacMaster (the Macintosh application). I used DMol, which does not calculate at the present ime thermochemical functions. This is the reason I wrote these programs. Furthermore, you could estimate with these small programs the error of estimating thermochemical quantities, if you change a little bit the structure, or the frequencies, just to see their dependence on the thermochemical functions. For any question about the use of these scripts or the Macintosh program, you can be in touch with my friends: Pascal Hebant : hebant@ext.jussieu.fr Aude Hemery : hemery@ext.jussieu.fr Laurent Joubert: joubert@ext.jussieu.fr and myself. Hope this help. With best regards, Frederic Bouyer -- __________________________________________________________________________ Frederic Bouyer Groupe Chimie Corrosion - RNE-EMA EDF-DER Les Renardieres Tel: (33) 1-60-73-69-65 Route de Sens, Ecuelles, BP1 Fax: (33) 1-60-73-68-89 77250 MORET-SUR-LOING - FRANCE Email: Frederic.Bouyer@der.edfgdf.fr __________________________________________________________________________ From mcblimts@leonis.nus.sg Tue May 7 22:51:31 1996 Received: from nusunix2.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id WAA06273; Tue, 7 May 1996 22:45:04 -0400 (EDT) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by nusunix2.nus.sg (8.7.5/8.7.3) with ESMTP id KAA27147 for ; Wed, 8 May 1996 10:44:52 +0800 Received: from @leonis.nus.sg ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id KAA32490; Wed, 8 May 1996 10:44:51 +0800 Date: Wed, 8 May 1996 10:44:51 +0800 Message-Id: <199605080244.KAA32490@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Lim Teck Sin Subject: ChemFinder & ISISBase database Cc: mcblawyf@leonis.nus.sg, mcblab43@leonis.nus.sg, mcblab40@leonis.nus.sg Hi, We would like to link up one of our ISISBASE databases with some data and structures which are in ChemFinder format. Is this possible? Many thanks in advance. best regards - teck sin