Subject: semi-empirical params for transition metals.

From: <[email-masked]>
Date: Thu, 4 May 95 12:14:12 BST

Dear one and all,
                Second and last post for the day.  I understand that
HyperChem has MNDO, AM1 and PM3 params for transition metals yet I have
not seen that many in the literature.  Have I missed a huge collection of
them or are the the HyperChem params "proprietary", in which case how
can their use be justified in publication?
              Once again comments appreciated.
                 Cheers,
                     Dave

---

From: [email-masked] (Joel Polowin)
Date: Thu, 4 May 95 10:43:20 -0400

> From: <[email-masked]>
> Date: Thu, 4 May 95 12:14:12 BST
> Subject: CCL:semi-empirical params for transition metals.
> 

The parameters that are distributed with HyperChem all come from articles
in respected refereed journals.  Our MNDO parameters include data for atoms
through Cl, less noble gases, Na and Mg, plus Ge and I; AM1 parameters 
through Cl, less noble gases, Na and Mg, plus Zn, Ge, Br, and I; PM3 
parameters through Cl, less noble gases, Li, B, and Na, plus Zn through
Br and Cd through I.  The ZINDO/1 parameters cover the periodic table
through Cl, less noble gases, plus K through Zn and Y through Cd.

So if by "transition metals" you mean the d-block elements, we don't
have MNDO, AM1, or PM3 parameters for those; they can be modelled by
ZINDO/1.  Any element through iodine can be handled by at least one of
the semi-empirical models, with the exceptions of Rb and Sr.  All of the
literature references are in the appropriate chapters of the _Computational 
Chemistry_ book that comes with HyperChem, and I suppose that I could 
compile that information on request.  (I think I'd want to check with
my boss before I'd distribute such a list freely.)

Regards,
Joel

------------
Joel Polowin, Ph.D.   Manager, Scientific Support
Email to: [email-masked] 

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