Subject: Re: more information about d orbitals in tin complexes

From: [email-masked] (Joel Polowin)
Date: Wed, 5 Jul 95 16:48:38 -0400

> From polowin Wed Jul  5 10:47:13 1995
> Subject: Re:  CCL:more information about d orbitals in tin complexes
> 
> The PM3 parameters that we provide are the set developed by James J.P.
> Stewart; all of its d-orbital parameters for tin are 0.  I don't know if
> anyone's got a modified PM3 parameter set with non-0 d-orbital parameters
> for tin.  (If so, using other parameters with HyperChem is a matter of
> modifying the parameter files with a text editor.)

I have been corrected by one of my colleagues: PM3 fundamentally does not and
cannot include d orbitals.  This would require a different set of algorithms
involving a MNDO/D.  If parameters for d orbitals were added to the PM3
parameter files for HyperChem, they would simply be ignored.
 
------------
Joel Polowin, Ph.D.   Manager, Scientific Support
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