TM force fields

[Per-Ola Norrby <peo %! at !% compchem.dfh.dk>]

 Isaac B. Bersuker wrote:
>  I repeat my firm conviction that, in general, there are
>  no force fields for transitiom metal systems (see my latest book ...
 (The rest of the message deleted).
	I've seen this comment a couple of times now, and I'm getting
 irritated.  This is a very sweeping statement, and insulting to those
 who have produced good work in this area.  It is only true if you
 interprete it like "it is not possible to achieve infinite
 accuracy
 for all possible TM complexes", but stated like that it would be
 equally true of any method.  For specific classes of complexes, it is
 possible to get high accuracy with force field methods.  It's just a
 question of having a flexible enough force field and doing a careful
 parameterization.  Check out the book by Comba and Hambley,
 "Molecular Modeling of Inorganic Compounds", a new edition is
 comming
 out soon.  We also have a review in press in Coord.Chem.Rev. on how
 to do this parameterization (don't know when it's going to appear).
 For some classical reviews, see:
C.R. Landis, D.M. Root, T. Cleveland, in: K.B. Lipkowitz and D.B.
 Boyd (Eds.), Reviews in Computational Chemistry, Vol. 6, VCH
 Publishers, Inc., New York, 1995, p. 73-148.
 M. Zimmer, Chem. Rev. 95 (1995) 2629.
 P. Comba, Comments Inorg. Chem. 16 (1994) 133.
 B.P. Hay, Coordination Chemistry Reviews 126 (1993) 177.
(Yes, I know, I left several out, this is just a selection based on
 personal preference).
	The general force fields are also advancing.  You can still
 get whooping errors, and should validate carefully, but I've actually
 been surprised several times by the results you can get without
 specific parameterization.  I'd like to point to UFF (not all
 implementations though :-), VALBOND (not a complete force field, but
 a very interesting addition to UFF), and the force fields in PCModel
 and Spartan.  There are others, but I don't have personal experience
 with them.
 	Per-Ola
 --
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  *  Per-Ola Norrby, Associate Professor
  *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
  *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
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