Subject: Transition metals / semiempirical parametrizations

From: Fredrik B|kman <[email-masked]>
Date: Wed, 14 Aug 1996 10:11:37 +0200

Dear CCL fellows,

 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?

Thanks in advance,

Fredrik Bokman
Dept of Organic Chemistry        email: [email-masked]
Uppsala University		 phone: +46/18/183794
P.O. Box 531		 	 fax:   +46/18/508542
S-75121 Uppsala
Sweden