Subject: Co parameters in PM3

From: "yu" <[email-masked]>
Date: Mon, 6 Nov 1995 09:39:26 -0800

Hi Netters,

On Nov 6,  3:10pm, YARD.DOC. TEREZA VARNALI wrote:
> Subject: CCL:semiempirical calculations on a complex of Co and Sn.
> Hi,
> I am interested to run semiempirical calculations on a Cobalt complex
> that undergoes a reaction with  HSnPh3. The transition state and the
> product therefore incorporates both Co and Sn atoms . The problem is that
> I am unaware of a program that is parametrized for both Co and Sn.
> PM3 is parametrized for Sn and ZINDO1 is parametrized for Co ...
> My computational facilities are limited but if you can suggest basis set
> that will not be costly I can try that too.
> I wellcome all suggestions on the subject.
> Thanks
> Tereza Varnali
> [email-masked]
>
>
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>-- End of excerpt from YARD.DOC. TEREZA VARNALI

I have developed the Co parameters in PM3 ( and othet metels, such as Cu, Ni,
Fe, Mn, Cr, Ti, ..., too) and we call our method PM3(TM). Our package, SPARTAN,
can do PM3(TM) calculations. If you interested, please contact
   [email-masked]

Thanks,

Jianguo Yu

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