From elewars@alchemy.chem.utoronto.ca Fri Aug 25 11:24:56 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id LAA00807; Fri, 25 Aug 1995 11:16:44 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id LAA27273 for chemistry@www.ccl.net; Fri, 25 Aug 1995 11:16:43 -0400 Date: Fri, 25 Aug 1995 11:16:43 -0400 From: "E. Lewars" Message-Id: <199508251516.LAA27273@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: DFT METHODS, COMPARISON 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@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 =====