Subject: DFT and activation barriers

From: Dave Price <[email-masked]>
Date: Fri, 14 Jul 2000 09:22:07 -0100

Dear fellow CCLers,
	I have noticed (literature + personal experience) that 'pure'
DFT performs badly on calculating activation barriers for reactions
where only a small to medium one should exist, but don't recall anyone
(still to sift through my literature search) addressing the reason why.
I know that B3LYP performs much better in this respect, which suggests
that it is a problem describing the exchange part in transition states,
but I am no expert (believe me!).  Anyone have any comments, seminal
works on this subject (that I have probably overlooked), or 
contra examples?
	Anything with pictures welcomed, anything with lots of equations
frowned upon as being physics :^)
	I have been very bad about summarizing stuff in the past, but
if anyone is interested in what I get then I will send them a summary.
I promise.
	Cheers,
		Dave
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Dr. David W. Price,       Tel: +44 (0)118 9875123  extn 7415
Department of Chemistry,  Fax: +44 (0)118 9316331
University of Reading,    mailto:[email-masked]
Whiteknights, 
READING                http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD 
U.K.
 
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