From chemistry-request#* at *#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 |-at-| 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-: at :-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 -8 at 8- 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:~at~:nwu.edu - http://winnie.chem-eng.nwu.edu/~scott/ Institute for Environmental Catalysis Department of Chemical Engineering Northwestern University