Subject: Transition metals / semiempirical parametrizations

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Thu, 15 Aug 1996 10:06:59 +0100

Fredrik Bokman sent:

>  I am interested in the recent developments
> in semiempirical parametrizations for 
> transition metal atoms. E.g., Spartan 
> (Wavefunction) has included Thiel's MNDO/d 
> and Ampac (Semichem) has Dewar's SAM1.
> 
>  The incorporation of these features is a strong 
> argument in selling the programs to organometallic 
> chemists (for example), but I find that there is 
> rather little documentation on the performance
> of the transition metal parametrizations.
> Do you know of any published evaluations? 
> 
>  By the way, do you know of any other recent (or old)
> parametrizations of the 3d-, 4d-, or 5d elements?

Michael J. Zerner and his coworkers in Florida have developed the 
programs ZINDO/1 and ZINDO/S.  Both treat transition metal complexes 
and are included in the HyperChem Package (HyperCube Inc., Canada).  
ZINDO/1 is parametrized for geometry calculations, ZINDO/S is for 
predictions of electronic transitions.  Some references:  

Theor.Chim.Acta 32, 111 (1973)
Theor.Chim.Acta 42, 223 (1976)
Theor.Chim.Acta 53, 21 (1979)
J.Am.Chem.Soc. 102, 589 (1980)
Inorg.Chem. 25, 2728 (1986)
Int.J.Quantum.Chem. 39, 31 (1991)

Yours, Jens >--< 

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JENS SPANGET-LARSEN
Department of Chemistry              Phone:  +45 46757711
Roskilde University (RUC)            Fax:    +45 46757721 
POB 260, DK-4000 Roskilde, Denmark   E-Mail: [email-masked]
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