From chemistry-request@server.ccl.net Mon Jul 19 09:14:16 1999 Received: from dulcinea.alcala.es (dulcinea.alcala.es [130.206.82.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA20312 for ; Mon, 19 Jul 1999 09:13:15 -0400 Received: from uni.alcala.es ([172.30.21.144]) by dulcinea.alcala.es (8.9.1/8.9.1) with ESMTP id PAA27307 for ; Mon, 19 Jul 1999 15:02:23 +0200 (MET DST) Sender: morreale@dulcinea.alcala.es Message-ID: <3793A0C9.AFF7E0ED@uni.alcala.es> Date: Mon, 19 Jul 1999 15:03:53 -0700 From: antonio morreale Organization: Universidad de Alcala de Henares X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Again disk spliting problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, Again I submit this problem to you. I'm performing a relative large g94 mp2 frequency job (223 basis functions). I was using %rwf line in the following way: %rwf=/home3/1,2GB,/home3/2,2GB,/home3/3,2GB,/home3/4,2GB,1,2GB,2,2GB,3,2GB I was using 2GB files because my machine datasize limit, as suggested by some colleges. After the program crashed this is the actual status of the disks: /dev/root xfs 4306568 3082600 1223968 72 / /dev/dsk/dks1d1s7 xfs 8311856 4392596 3919260 53 /home2 /dev/dsk/dks1d2s7 xfs 8885572 8333396 552176 94 /home3 The enviromental variable GAUSS_SCRDIR is defined as follows in my .cshrc file: setenv GAUSS_SCRDIR /home3 No file to extend for IUnit= 1 -- out of disk space. This calculation is running with 512 MB RAM and takes till crashing about 3-4 days. The error I got is: No file to extend for IUnit= 1 -- out of disk space. Error termination in NtrErr: NtrErr called from NtrExt. Could some one give a hint of how to perform such calculation? Thanks, Antonio Morreale From chemistry-request@server.ccl.net Mon Jul 19 11:37:47 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA22256 for ; Mon, 19 Jul 1999 11:37:46 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id LAA07586 for chemistry@ccl.net; Mon, 19 Jul 1999 11:29:49 -0400 (EDT) Date: Mon, 19 Jul 1999 11:29:49 -0400 (EDT) From: "E. Lewars" Message-Id: <199907191529.LAA07586@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: VERTICAL AND ADIABATIC IONIZATION ENERGY--REPLIES;THANKS 1999 July 19 REPLIES TO QUESTION ABOUT VERTICAL AND ADIABATIC IONIZATION POTENTIALS Hello, Here are the responses to my question. I wish to thank all who responded. There is plenty of info' on IPs and EAs (reply #2, 4 ), but it not always stated explicitly if the measured quantity is a vertical or adiabatic energy. I gather that the data normally published are for adiabatic IPs and EAs. It seems that if you want vertical quantities you have to ferret them out of the literature. E. Lewars -------------------- THE QUESTION: 1999 July 11 SOME IONIZATION POTENTIALS (AND IF POSSIBLE ELECTRON AFFINITIES) Hello, Has anyone *experimental* values (with references) for vertical _and_ adiabatic ionization potentials of a few molecules: molecule A: vert IP adiabatic IP molecule B: vert IP adiabatic IP molecule C: vert IP adiabatic IP I'm looking for the IPs (ionization energies; the minimum E needed to ionize the molecule) of fairly small molecules, say 2--8 heavy (non-H) atoms. (If the same info is also available on the _electron affinities_ of a few molecules, I would appreciate receiving this too). Thanks, E. Lewars ========================== THE REPLIES: #1 Date: Mon, 12 Jul 1999 10:58:04 +0300 (EET DST) To: "E. Lewars" Subject: Re: CCL:VERTICAL & ADIABATIC IONIZATION POT Message-ID: Dear Dr. Lewars, I would appreciate if you summarized for the group any responses you may receive. This is very interesting data. Regards, John Kerkines Athens, Grece ========== #2 N 3 Jul 12 Karl Irikura (94) Re: CCL:VERTICAL & ADIABATIC IONIZACommand: Read MessageMessage 3/6 from Karl Irikura Jul 12 '99 at 9:16 am X-Sender: irikura@mailserver3.nist.gov Date: Mon, 12 Jul 1999 09:16:26 -0400 To: "E. Lewars" Subject: Re: CCL:VERTICAL & ADIABATIC IONIZATION POT Mime-Version: 1.0 Dear Dr. Lewars, I'm not aware of any complilations of vertical IPs. But many adiabatic values are available online from the NIST WebBook: http://webbook.nist.gov/ It includes many references. If you check those that involve measured photoelectron spectra, the original papers may contain vertical IPs, either tabulated or in the experimental spectra. Many adiabatic EAs are also compiled in the WebBook, and the corresponding references to PES experiments may provide vertical detachment energies (viz., at the geometry of the anion). But I'm not sure how one could easily measure vertical electron affinities (viz., at the geometry of the neutral molecule). The only way I can think of would be to have a complete vibrational assignment of the anion photoelectron spectrum and find the most intense peak that has as its upper state the vibrational ground state of the neutral. Please let me know if you learn of a better way! Sincerely, Karl Irikura ---------------------------------------------- Dr. Karl K. Irikura National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- #3 N 4 Jul 12 Matthew F Schlecht (69) Re: CCL:VERTICAL & ADIABATIC IONIZACommand: Read MessageMessage 4/6 from Matthew F Schlecht Jul 12 '99 at 2:00 pm X-Lotus-FromDomain: DUPONT@DUPONT_MHUB To: "E. Lewars" Date: Mon, 12 Jul 1999 14:00:24 -0400 Subject: Re: CCL:VERTICAL & ADIABATIC IONIZATION POT Prof. Lewars, I would be very interested in seeing the responses to your question. I'm assuming that you are exploring ways to model these properties computationally, and if you are willing I'd be very interested in hearing more about that as well. I hope you will post your usual informative summary to the CCL. Matthew Schlecht DuPont Ag [Thanks. Yes, I want to calculate a few IPs and EAs by different methods and to compare the results with experiment and with Koopmans theorem predictions. E. Lewars ] ============ #4 Jul 19 Karl Irikura (161) Re: IONIZATION ECommand: Read MessageMessage 4/4 from Karl Irikura To: "E. Lewars" Subject: Re: IONIZATION E Dear Dr. Lewars, There is no difference between the terms "ionization potential" (IP) and "ionization energy" (IE). Yes, the usual default is for values to be adiabatic, since these are the thermodynamically relevant quantities, such as measured by mass spectrometry. Vertical quantities are usually accessible only using spectroscopic methods, which are governed by Franck-Condon factors. As a result, adiabatic values are always <= vertical values for endoergic quantities (such as IEs and electron detachment energies), and are always >= vertical values for exoergic quantities (such as electron affinities). (This may be clearer if you draw a diagram for a diatomic molecule.) If you will work with ion thermochemistry, I recommend reading the introduction to the GIANT tables for a reasonably brief review of the techniques and pitfalls (esp. different thermodynamic conventions): Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1. Similar material appears to be online at http://webbook.nist.gov/chemistry/ion/ (but I haven't read this). Best wishes! Karl I. At 09:30 PM 7/17/99 -0400, you wrote: >1999 July 17 >Hello, > >Thank you for the information about ionization potentials on the NIST >website. I gather from your email letter that ionization potential/energy >(what is the difference between IP and IE anyway?) means _adiabatic_ >unless >vertical is specifically stated. I thought that IP was sometimes >measured by mass spectrometry (the appearance potential, the minimum energy of >electrons needed to ionize the molecule), and that in that case the ion was >formed with the geometry of the neutral, giving the vertical IP. >And it seems that for electron affinities, even more than for IPs, the >standard measured values are adiabatic. No, I can't think of any other way to get vertical EAs. >It just occurs to me I'd better reread Chapter 10 in the book edited >by you and Frurip, especially the refs for p. 192. > >Thanks for your help > > E. Lewars >======================= ---------------------------------------------- Dr. Karl K. Irikura National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- From chemistry-request@server.ccl.net Mon Jul 19 12:56:57 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA23197 for ; Mon, 19 Jul 1999 12:56:57 -0400 Received: from techunix.technion.ac.il (mailer@techunix.technion.ac.il [132.68.1.28]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id MAA01226 for ; Mon, 19 Jul 1999 12:48:55 -0400 (EDT) Received: from tx.technion.ac.il (cedl09.technion.ac.il [132.68.80.95]) by techunix.technion.ac.il (Postfix) with ESMTP id 066B78651 for ; Mon, 19 Jul 1999 19:48:52 +0300 (IDT) Message-ID: <379352B2.4C57DCDD@tx.technion.ac.il> Date: Mon, 19 Jul 1999 19:30:43 +0300 From: Irena Efremenko Organization: Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa 32000 X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CCL Computational Chemistry List Subject: ONIOM question Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hello, I'm very grateful to all who response my previous ONIOM question. I succeeded to pass initialization, but faced another problem. Now I received the following error message: ONIOM: generating new system at layer 2 ONIOM: saving gridpoint 6 ONIOM: restoring gridpoint 9 82 basis functions 246 primitive gaussians 44 alpha electrons 44 beta electrons nuclear repulsion energy 604.7038023430 Hartrees. Simple Huckel Guess. NBasis= 82 NMin= 87 so simple Huckel guess is impossible. Error termination via Lnk1e in /usr/local/g98/l401.exe. Would you so kind to point me out what is the reason for this error and how can I fix it. Many thanks in advance, Irena From chemistry-request@server.ccl.net Mon Jul 19 13:37:23 1999 Received: from pavo.U.Arizona.EDU (smithd@pavo-1.U.Arizona.EDU [128.196.137.195]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA23981 for ; Mon, 19 Jul 1999 13:37:22 -0400 Received: from localhost (smithd@localhost) by pavo.U.Arizona.EDU (8.8.6 (PHNE_17135)/8.8.6) with ESMTP id KAA00480 for ; Mon, 19 Jul 1999 10:29:23 -0700 (MST) Date: Mon, 19 Jul 1999 10:29:23 -0700 (MST) From: Dayle Smith To: chemistry@ccl.net Subject: installing Gaussian 94 on Linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Has anyone successfully compiled and run Gaussian 94 on a machine running Red Hat Linux 6.0/Mandrake or Red Hat Linux 5.1? From chemistry-request@server.ccl.net Mon Jul 19 15:44:48 1999 Received: from sos1.chem.iupui.edu ([134.68.137.53]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA25426 for ; Mon, 19 Jul 1999 15:44:48 -0400 Received: from localhost (dgao@localhost) by sos1.chem.iupui.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id OAA17088 for ; Mon, 19 Jul 1999 14:32:59 -0500 (EST) Date: Mon, 19 Jul 1999 14:32:58 -0500 From: Daquan Gao To: chemistry@server.ccl.net Subject: Geometry question, send again if not solved Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have the solution. IF it has already solved, please ignore this post. Otherwise, if the person still needs the recipe, email me. daquan