Subject: semiempirical calculations on a complex of Co and Sn.

From: "YARD.DOC. TEREZA VARNALI" <[email-masked]>
Date: Mon, 6 Nov 1995 15:10:51 -0500 (EST)

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]

---

From: "Wayne Huang" <[email-masked]>
Date: Mon, 6 Nov 1995 10:16:35 -0800

Regarding the quest for a program have both Co and Sn paramters:

Spartan semiempirical PM3(tm) module has Co parameters, along with original
Sn PM3 parameters, which should be able to deal with your system.
This module has been actively under development the past year or so, along
with our DFT module, aiming to provide tools for transition metals modeling.
Currently PM3(TM), which includes d-orbitals, has parameters for total of
14 d transition metals (Ti, Cr, Mn, Fe, Co, Ni, Cu, Zr, Mo, Rh, Pd, Hf, Ta
and W) plus Gd from La series. In additional of TM parameters. Boron parameters
are also available for PM3 method.

The intial results these parameters seem to be promising. I could send
you some of these calculations if you want or run some calculations on your
test molecules.

Please feel free to contact me if you have any question.

--Wayne

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