From chemistry-request@server.ccl.net Mon Dec 13 06:48:50 1999 Received: from relay03.netaddress.usa.net (relay03.netaddress.usa.net [204.68.24.183]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA02588 for ; Mon, 13 Dec 1999 06:48:50 -0500 Received: (qmail 17620 invoked from network); 13 Dec 1999 10:38:34 -0000 Received: from nwcst289.netaddress.usa.net (204.68.23.34) by outbound.netaddress.usa.net with SMTP; 13 Dec 1999 10:38:34 -0000 Received: (qmail 1429 invoked by uid 60001); 13 Dec 1999 10:43:06 -0000 Message-ID: <19991213104306.1428.qmail@nwcst289.netaddress.usa.net> Received: from 204.68.23.34 by nwcst289 for [193.1.198.28] via web-mailer(M3.4.0.33) on Mon Dec 13 10:43:06 GMT 1999 Date: 13 Dec 99 10:43:06 BST From: Kevin Kincaid To: chemistry@ccl.net Subject: Electrostatic potential surface with G98/Chem3D X-Mailer: USANET web-mailer (M3.4.0.33) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA02590 Hello, Lately I've been trying to generate the electrostatic potential of organometallic compounds using G98W and Chem3D, however, anytime I try and generate the ESP surface using Chem3D from the formatted checkpoint file it says there is an error in the file (it generates the orbitals no trouble). I've tried generating the cube file directly (cube=potential, prop) but when I try and read this into chem3d it gives a warning that the density is very low and doesn't display the ESP surface. Any ideas? Thanks in advance, Kevin Kincaid. ____________ Kevin Kincaid chemistry.forums@usa.net Dublin City University, Ireland ____________________________________________________________________ Get free email and a permanent address at http://www.netaddress.com/?N=1 From chemistry-request@server.ccl.net Mon Dec 13 11:21:16 1999 Received: from piimsdm9.univ-mrs.fr (piimsdm9.univ-mrs.fr [194.57.196.103]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA03959 for ; Mon, 13 Dec 1999 11:21:12 -0500 From: olivier@piimsdm9.univ-mrs.fr Received: by piimsdm9.univ-mrs.fr (920330.SGI/920502.SGI) for chemistry@ccl.net id AA27631; Mon, 13 Dec 99 16:36:58 -0800 Date: Mon, 13 Dec 99 16:36:58 -0800 Message-Id: <9912140036.AA27631@piimsdm9.univ-mrs.fr> To: chemistry@ccl.net Subject: MM in G98 Dear CCL'r, I perform MM calculations using the UFF force field in Gaussian 98. I am studying Alumina surfaces. When i include the bending terms in the MM calculation, an error occurs in the link402 and the program stops, whereas when the bending terms are not included in the calculation gaussian runs normally. Then, it seems that the error is caused by the bending terms. Does anybody ever encoutered the same problem with Gaussian98? Thank you very much in advance. Olivier Maresca PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | olivier Maresca | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 242 | | 13397 Marseille Cedex 20 - France | | | | Tel : +33 4.91.28.27.05 | | Fax : +33 4.91.63.65.10 | | olivier@piimsdm9.univ-mrs.fr | | | | http://crrmn2.univ-mrs.fr/~maurice / | / |______________________________________/ From chemistry-request@server.ccl.net Mon Dec 13 11:51:06 1999 Received: from mailhost.dplus.net (dplus.net [206.181.96.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04191 for ; Mon, 13 Dec 1999 11:51:05 -0500 Received: from dplus.net ([209.116.185.199]) by mailhost.dplus.net (Post.Office MTA v3.5 release 215 ID# 0-51971U2500L250S0V35) with ESMTP id net for ; Mon, 13 Dec 1999 10:43:50 -0500 Message-ID: <38551254.B1919B4C@dplus.net> Date: Mon, 13 Dec 1999 10:35:48 -0500 From: "Curtis Hoganson" X-Mailer: Mozilla 4.5 [en]C-CCK-MCD compaq (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: ccl Subject: g98 Intrinsic reaction calculation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings, I have used gaussian98 to optimize to a putative transition state, to test the stationary point with a frequency calculation, and to perform an intrinsic reaction coordinate calculation to determine that the reactant and product are those desired. For these jobs, a single checkpoint file was used. I would now like to reoptimize the transition state using a larger basis set, so my questions are: does the checkpoint file after the irc calculation still contain the force constant information for the transition state geometry, and if so, what input command can I use to specify that the correct (cartesian) force constants should be read from the checkpoint file? [Clearly, I could have avoided this problem by copying and saving the checkpoint file from the frequency calculation, and in future will do so. ] Thanks for any help. Curtis Hoganson hoganson@dplus.net Dept of Chemistry, University of Delaware From chemistry-request@server.ccl.net Mon Dec 13 16:04:50 1999 Received: from piglet.chem-eng.nwu.edu (piglet.chem-eng.nwu.edu [129.105.205.250]) by server.ccl.net (8.8.7/8.8.7) with SMTP id QAA05586 for ; Mon, 13 Dec 1999 16:04:49 -0500 Received: (qmail 8105 invoked by uid 1119); 13 Dec 1999 19:54:29 -0000 Message-ID: <19991213195429.9636.qmail@piglet.chem-eng.nwu.edu> Date: 13 Dec 1999 13:54:29 -0600 X-Mailer: exmh version 2.0.2 2/24/98 To: chemistry@ccl.net Subject: ZINDO not parameterized for Cl in Gaussian 98? X-URL: http://winnie.chem-eng.nwu.edu/~scott/ From: Scott McMillan Reply-To: Scott McMillan Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Mon, 13 Dec 1999 13:54:29 -0600 Sender: scott@piglet.chem-eng.nwu.edu Hello, I'm attempting to evaluate the methods provided in G98 for calculating UV/Vis spectra. As a test case, I'm looking at Co(II) complexes. Cotton and Wilkinson (Advanced Inorganic Chemistry) provide the spectra of a tetrahedral and an octahedral Co(II) complex. The tetrahedral complex is [CoCl4]2-. When I attempt a ZINDO calculation on this complex in G98, I get the following error: forrtl: error (73): floating divide by zero The last line in the log file is: Generate ZINDO/S integrals. If I replace Cl with F, the calculation proceeds normally. I also attempted a Cl dimer, which fails in the same manner as the [CoCl4]2- complex. CIS works for both cases. I have tried several different ground state geometries and altering the relevant G98 overlay options. The manual says that ZINDO is parameterized for H-Cd, but based on my calculations, I'm not so sure if Cl is included. Can someone confirm that ZINDO, as implemented in G98, is parameterized for Cl or offer suggestions on how to perform these calculations? Thanks, Scott -- Scott McMillan - smcmilla@nwu.edu - http://winnie.chem-eng.nwu.edu/~scott/ Institute for Environmental Catalysis Department of Chemical Engineering Northwestern University From chemistry-request@server.ccl.net Mon Dec 13 17:22:07 1999 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA05969 for ; Mon, 13 Dec 1999 17:22:05 -0500 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id TAA08634; Mon, 13 Dec 1999 19:09:36 -0200 (BDB) Received: (from daemon@localhost) by ifi.unicamp.br (8.9.3/8.9.3) id TAA27543; Mon, 13 Dec 1999 19:09:34 -0200 (BDB) Received: from pos10.ifi.unicamp.br(143.106.39.140) via SMTP by lua.ifi.unicamp.br, id smtpdAAAa006iI; Mon Dec 13 19:09:25 1999 Received: (from dasf@localhost) by pos10.ifi.unicamp.br (8.6.9/8.6.9) id TAA07368; Mon, 13 Dec 1999 19:09:26 -0200 Date: Mon, 13 Dec 1999 19:09:25 -0200 (BDB) From: Demetrio Antonio da Silva Filho - doutorado X-Sender: dasf@pos10 To: Scott McMillan cc: chemistry@ccl.net Subject: Re: CCL:ZINDO not parameterized for Cl in Gaussian 98? In-Reply-To: <19991213195429.9636.qmail@piglet.chem-eng.nwu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Scott, Unfortunately I don't have the answer for your question, I have one question for you. I hope you will help me. I use HyperChem to calculate UV-VIS spectra and I want to compare its results with G98 results. When you run your calculation, you have a table containing wavelength and oscillator strength? What is the keyword you use to do this? Thanks in advance, Demetrio Filho