Subject: Re: CCL:DFT functionals comparison

From: "John McKelvey" <jmmckel.-at-.attglobal.net>
Date: Fri, 9 Apr 2004 09:52:34 -0500

Don't forget Goddard's X3LYP results published in the Proceedings of the
National Academy of Science,... PNAS V101, p2673-2677, 2004.  It compares 18
different DFT methods in addition to X3LYP

Mean average deviation for G2 set for X3LYP for HOF is .12EV.

John McKelvey

----- Original Message -----
From: "Joseph Han" <josephh.-at-.stanford.edu>
To: "'Jim Kress'" <ccl_nospam.-at-.kressworks.com>
Cc: <chemistry.-at-.ccl.net>
Sent: Thursday, April 08, 2004 6:15 PM
Subject: CCL:DFT functionals comparison

> 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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