Subject: B3LYP vs B3P86

From: Meike Reinhold <[email-masked]>
Date: Tue, 27 Nov 2001 10:46:45 +0000 (GMT)

Many thanks to all who replied to my e-mail last week, some people asked me to summarise the
responses and here they are (order of appearance is totally arbitrary):

1.) Mark Saeys

I know of two articles that compare different functionals for transition 
metal dimers, but I am not sure if they compare hybrid functionals-I know 
they conclude that pure functionals are more reliable than hybrid, because 
the HF part deteriorates the results.

Homonuclear 3d transition-metal diatomics: A systematic density functional 
theory study, Barden, C.J., J.C. Rienstra-Kiracofe, H.F. Schaefer III, J. 
Chem. Phys.113(2), 690-700 (2000)

An investigation of density functionals: The first-row transition metal 
dimer calculations, Yanagisawa S., T. Tsuneda, K. Hirao, J. Chem. Phys. 
112: (2) 545-553 (2000) 

2.) Marcel Swart
there is a paper by Ulf Ryde (I think this year), in which he 
compares Becke-Perdew and B3LYP
to MP2 geometries for model systems of the active site of type-1 
copper proteins.
I can't remember exactly in which journal etc., but I could look it up for you.

I needed to look it up myself, so here is the ref:
U. Ryde et al., Theor.Chem.Acc. (2001) 105:452-462

3.) RNDr. Jan Hrusak CSc.
You may have a look to the papers published by us few years ago. I do not
have them handy now, but if you look for some of the authors - i.e, Hrusak,
Koch, Holthausen you will find most of them.

4.) Luis Antonio
There are two papers that you might be interested:

    Chem. Phys. Letters 268 (1997) 345.
     J. Mol. Struct. (THEOCHEM) 430 (1998) 9.

    There you can find comparisons of B3LYP with other functionals. 

5.) Per-Ola Norrby
A good source would be "Computational Organometallic 
Chemistry", edited by Tom Cundari, avaliable from Marcel-Dekker. 
Specifically, chapter 4 by Diedenhofen, Wagener, and Frenking, does 
exactly the comparison you're asking for.

	You can find the book at this link:
http://www.dekker.com/servlet/product/productid/0478-9

=====
Meike Reinhold
Chemistry Department
University of York
UK

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