Subject: B3LYP s B3P86

From: Meike Reinhold <[email-masked]>
Date: Tue, 20 Nov 2001 17:05:02 +0000 (GMT)

Dear CClers,

I am looking for papers discussing the comparison of B3LYP vs B3P86 in transition metal systems
(first or second row only). I am especially interested in their ability to calulate structural
data accurately. Any hints would be appreciated,
Meike reinhold

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Meike Reinhold
Chemistry Department
University of York
UK

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From: Kiran Boggavarapu <[email-masked]>
Date: Tue, 20 Nov 2001 21:56:52 +0100 (NFT)

Dear CClers,

Probably it is well establised that DFT is NOT good for h-bonding studies.
There are some reports though, that the geometires are good but not the
energy.

My question is, is it OK, if one does MP2 energy calculations
(singlepoint) at DFT geometries say B3LYP or other (MP2/xxx//DFT/xxx).
Are there any studies (published papers) to suggest this?

I do also notice that DFT with small basis set say 6-31g** gives better(?)
resutls compared to BIG basis set, say 6-311+G** (it may not be really
big, but DFT qucikly converges to basis set limit). 

I appreciate any help in this regard

Kiran Boggavarapu
KUleuven