From chemistry-request@www.ccl.net Fri Feb 19 07:24:12 1999 Received: from dg7.chemie.uni-konstanz.de (dg7.chemie.uni-konstanz.de [134.34.7.97]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA15455 Fri, 19 Feb 1999 07:24:07 -0500 (EST) Received: by dg7.chemie.uni-konstanz.de; id NAA23415; Fri, 19 Feb 1999 13:27:13 +0100 (MET) Date: Fri, 19 Feb 1999 13:27:12 +0100 (MET) From: Frank Schaper To: CHEMISTRY@www.ccl.net Subject: ZINDO/S parameters for Zr and Cl Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer's: Does anybody know the parameters for ZINDO/S (Zerner's INDO/S) for Zr and Cl ? The implementation in Hyperchem as well as the literature I am aware of, have Zr and Cl parameters only optimized for geometry optimization (ZINDO/1), but not for spectroscopy. Or would anyone suggest a different semi-empirical method for the caculation of electronic spectra of metallocenes ? Thanks, Summary of replies as usual ! Hein ------------------------------------------------------------- Frank Schaper - Universitaet Konstanz e-mail : Frank.Schaper@uni-konstanz.de Frank@Schaper.com s-mail : F. Schaper - Fakultaet fuer Chemie - Universitaet Konstanz D-78434 Konstanz - Germany