DFT METHODS, COMPARISON

From: "E. Lewars" <elewars(-(at)-)alchemy.chem.utoronto.ca>
Subject: DFT METHODS, COMPARISON
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 [sales(-(at)-)wavefun.com].  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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