Subject: DFT METHODS, COMPARISON

From: "E. Lewars" <[email-masked]>
Date: Fri, 25 Aug 1995 11:16:43 -0400

There was a recent question about which DFT method is best.  A quite extensive
compilation of geometries and relative energies from four methods (SVWN/6-31G,
SVWN/6-31G*, B3LYP/6-31G, and B3LYP/6-31G*) indicates the best of these is
B3LYP/6-31G*: *Practical Strategies for Electronic Structure Calculations*,
Warren J. Hehre, Wavefunction Inc., 1995 [[email-masked]].  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.
Errol Lewars
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