Subject: Summary on DFT

From: "T. Koch" <[email-masked]>
Date: Fri, 15 Sep 1995 14:56:15 +0200 (MST)

Dear netters,

some days ago I posted a question concerning the diverse DFT methods. I 
got several answers wich are summarized below.
The orginal posting was:

Does anyone have any references about the performance and quality of the 
diverse DFT-methods like LDSA, Becke, Becke3 ... ?
Up to now, this are only names to me and I'd like to know which method 
should be preferred for certain purposes.

The Answers are:

From: Mori Seiji <[email-masked]>

 Utility of DFT is fastly increasing in the application of DFT method .
 Now Becke3LYP is known as the best method of DFT, but I think that the 
examples of B3LYP are not so many .
  Refs:
Review: T.Ziegler, Chem.Rev.1991,91,651.(old)
Examples :
A,Ricca,et al.JPC,1994,98,12899. Binding energies of Fe(CO)5+ (B3LYP,BLYP)
J.Baker, et al.JCP,1995,102,2063. Organic reactions;(BLYP)
B.G.Johnson, J.A.Pople et alJCP,1993,98,5612. Performance (BLYP....)
T.V.Russo,et al. JCP,1994,101,7729. First-row transition metals(BLYP)
K.N.Houk, et al. JACS,1994,116,10336. Cope and Claisen rearrangement
(Becke3LYP..)

 In the recent JCP,CPL, we can see the performance of DFT.

From: "Dr. Chris L. Waller" <[email-masked]>

Density-Functional Theory of Atoms and Molecules by Parr and Yang,
Oxford, 1989.

From: "Dr. Hsing Lee" <[email-masked]>

	If you're interested in transition state structures which involve
hydrogen bond, the following paper will be of interest to you:
Q. Zhang, et al. J. Phys. Chem. 99, pp592 - 599 (1995)

From: "MONICA C. CONCHA" <[email-masked]>

There is an interesting book about DFT-methods.

"Modern Density Functional Theory"
J.M. Seminario, P. Politzer.
editors.
Elsevier
ISBN: 0 444 82171 6

From: [email-masked]

1) there are a couple of reviews about dft, including 
T.Ziegler, Chem.Rev.1991, 91, 651.
T.Ziegler, Can.J.Chem.1995, 73, 743.
and two (at least) books, R.G.Parr and W.Yang, Density Functional Theory of
atoms and molecules. Oxford University Press, New York, 1989
and   J.Labanowski, W.Andzelm, Density Functional Methods in Chemistry, Springer-
Verlag Heidelberg, 1991.

2) It is certainly a good idea to go back to the original papers, of Becke in
particular: Becke tests all his new functionals with a set of small main
group compounds.

3) this leads me to my next point, :
> does anyone have any references about the performance and quality of the
> diverse DFT-methods like LDSA, Becke, Becke3 ... ?
well, QUALITY with respect to what?  It might be that one functional works
nicely for a certain property, or for a certain class of compounds, and fails for 
others. 
We have pretty good experiences with the OVERALL performance of
the Becke/Perdew gradient corrections (A.Becke, Phys.Rev.A 1988, 38, 3098 and
J.Perdew, Phys.Rev.B 1986, 33, 8822, erratum ibid. 1986, 34, 7407).

From: Boyd <[email-masked]>

A very new source for information is in Volume 7 of "Reviews in Computational
Chemistry," edited by K. B. Lipkowitz and myself.  Volume 7 (Septmber 1995) has
2 chapters on DFT:
Libero J. Bartolotti and Ken Flurchick,  An Introduction to Density Functional
Theory.
Alain St-Amant,  Density Functional Methods in Biomolecular Modeling.
Further information is given on the World Wide Web http://chem.iupui.edu/.

From: "E. Lewars" <[email-masked]>

DFT and radical cations  L. A. Eriksson, S. Lunell and R. J. Boyd
	J Am Chem Soc 115 6896 (1993)
DFT and freqs (of Cn isomers)  J. Hutter et al
	J Am Chem Soc 116 750 (1994)
DFT --unreliable for reaction pathways (i.e. transition states)? See
S. Gronert, G. L. Merrill and S. R. Kass
	J Org Chem 60 488 (1995)
DFT--unreliable for energies?  See
D. A. Plattner and K. N. Houk
	J Am Chem Soc 117 4405 (1995)

See also
J. E. Del Bene, W. B. Person and K. Szczepaniak, J. Phys. Chem., 99, 10705-
10707 (1995), especially refs 1f-h.  This paper says that B3LYP fails for 
H-bonded complexes with the 6-31G* basis.

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