Subject: ZINDO program

From: Irena Efremenko <[email-masked]>
Date: Fri, 12 Mar 1999 09:48:29 +0200

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

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From: Chris Harwell <[email-masked]>
Date: Fri, 12 Mar 1999 12:28:14 -0600 (CST)

On Fri, 12 Mar 1999, Irena Efremenko wrote:

> can I get it? 

Zerner's Group at University of Florida:
http://www.qtp.ufl.edu/zindo.html

[email-masked]

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From: Artem Masunov <[email-masked]>
Date: Fri, 12 Mar 1999 16:33:00 -0500 (EST)

The web page 
> http://www.qtp.ufl.edu/zindo.html
sends you to MSI. There are rumors ZINDO from MSI does not reproduce 
original Zerner's results in some cases. 
ZINDO/S was also implemented in Gaussian98. However, you need ZINDO/1 to
get energies and geometries.. 

Hope this helps,
Artem