Subject: 'low cost' methods available ?

From: <[email-masked]>
Date: Thu, 30 Mar 1995 16:14:00 +0200 (MESZ)

Dear colleagues,

I'm trying to model the key steps of catalytic reactions involving one or several
transition metal atoms (for the present only 1st row TM atoms are involved).
Because of the largeness of the systems ab-initio techniques (HF-, post-HF or DFT)
can only be applied to distict pre-evaluted key structures (or simplfied models)
wich are previously examined by any lower cost methods. Such methods are the 
common semiempirical approaches (CNDO, ZINDO, NDDO-type methods, ...) or maybe
force field methods, but they should yield reliable enough results. 
Our experiences with ZINDO are not so encouranging because they not give the 
desired accuracy of the results.

We are mainly interested in describing the interaction of saturated/unsaturated 
hydrocarbons with nickel.
So there is my question. Are there any recommended 'low cost' methods available
that can be used side by side with ab-initio techniques in order to get a
basic knowledge of the potential energy surface, that can be used in further
examinations by ab-initio methods ? 
Is there a way out to self-contruct an appropriate force field for nickel describing
the structural and energetical behaviour of some model systems obtained by 
ab-initio methods ?

Any hints, suggestions or pointers are highly appreciated.
Regards

	Peter