From chemistry-request@www.ccl.net Tue Mar 16 21:05:05 1999 Received: from mx.seanet.com (dns2.seanet.com [199.181.164.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA01117 Tue, 16 Mar 1999 21:05:05 -0500 (EST) Received: from biggeek (ab14.dialup.seanet.com [207.12.134.14]) by mx.seanet.com (8.8.8/Seanet-8.7.3) with SMTP id SAA06828; Tue, 16 Mar 1999 18:05:02 -0800 (PST) Message-ID: <004a01be7019$e3fbb5d0$01808080@biggeek> From: "Mark A. Thompson" To: "Irena Efremenko" , "CCL Computational Chemistry List" Subject: Re: CCL:ZINDO program Date: Tue, 16 Mar 1999 17:59:25 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 A free version of INDO/s (the same method in ZINDO) is available at http://www.seanet.com/~mthompson/ArgusLab/index.htm It runs under Windows 95/98/NT 4.0 Mark Thompson > >At 09:48 AM 3/12/99 +0200, Irena Efremenko wrote: >>Dear CCLers, >> >>I would like to calculate reliable adsorption energies and optimized >>geometries for small molecules on/in relatively large transition metal >>clusters (50-100 atoms). My main interest is in adsorbent-induced >>changes in metal skeleton. To my best knowledge the ZINDO program is the >>best choice for such calculations. May somebody here point me out how >>can I get it? Any suggestions on other semiempirical programs with >>parametrization for transition metals will be appreciated, as well. >> >>Thanks in advance, >> >>Irena Efremenko >> >>