Subject: RE: DFT functionals comparison

From: "Joseph Han" <josephh^at^stanford.edu>
Date: Thu, 8 Apr 2004 16:15:00 -0700

Jim,

This might help:

Tests of second-generation and third-generation density functionals for
thermochemical kinetics 
Zhao, Y; Pu, JZ; Lynch, BJ; Truhlar, DG
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 2004; v.6, no.4, p.673-676

It covers barrier heights and atomization energies.  

They did leave out KMLYP however.  We've run the same tests as described
in the paper using KMLYP with the following results.

					BH6		AE6	
					MSE	MUE	MSE	MUE
KMLYP/DIDZ w/ HLC			-2.86	2.86	-0.79	0.98
KMLYP/MG3S w/ HLC			-2.92	2.92	0.18	0.45
KMLYP/6-311+G(2df,2p) w/ HLC	-2.92	2.92	0.06	0.50

MMUE KMLYP w/ HLC			1.80

These results would place KMLYP near the top compared with all the other
tested methods.  The only method that does a better job predicting
barrier heights is MPW1K, but the MPW1K atomization energies have a
larger error.  The KMLYP atomization energies are comparable with the
best shown in the paper.  Finally, the MMUE would be the best of all the
methods evaluated.

It is important to apply the high level correction (HLC) as specified in
the original KMLYP reference in order to obtain good AE results.

Hope this helps.

Joseph Han
Department of Chemical Engineering
Stanford University
650-723-0420
FAX:  650-725-7294

> -----Original Message-----
> From: Computational Chemistry List 
> [mailto:chemistry-request^at^ccl.net] On Behalf Of Jim Kress
> Sent: Thursday, April 08, 2004 12:57 PM
> To: chemistry^at^ccl.net
> Subject: CCL:DFT functionals comparison
> 
> 
> I searched the CCL archive and could find nothing on this topic.
> 
> Does anyone on the list know of (and would share) a (recent) 
> comprehensive
> review of DFT functionals and the quality of their prediction 
> of molecular
> properties?
> 
> Thanks.
> 
> Jim
> 
> 
> 
> 
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