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

From: [email-masked] (Joel Polowin)
Date: Wed, 5 Jul 95 10:47:14 -0400

> From: <[email-masked]>
> Date: Tue, 04 Jul 1995 19:23:31 -0300
> Subject: CCL:more information about d orbitals in tin complexes

> 	I forgot to discriminate that I'm working with hexacoordinate tin 
> complex so I need the inclusion of d orbitals. Does the new version of
> Hyperchem contain PM3 parameters with these orbitals?

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.)

> 	Some time ago one of our department requested information about how to
> buy this program and at moment we didn't have none information. Please, could
> you send us details about it.

I'll send that privately; if anyone else is interested, please contact me
at the address below.

Regards,
Joel
 
------------
Joel Polowin, Ph.D.   Manager, Scientific Support
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