Functionals for DFT



 Hi everone,
 while browsing through the most recent summaries I noticed that someone
 stated that BLYP (in his eyes) is the best combination of functionals.
 I heard a lot of this kind of information. Other people favour the
 mixed HF-methods... There seems to be some confusion. I would like to
 hear, what experiences are there, concerning the quality of results
 calculated with different combinations of functionals. Has somebody
 systematically studied this? What about transition metal complexes?
 Quality of geometries? Relative energies? Transition states? Bond energies?
 I would like to summerize the responses. I think it should be of general
 interest to a least have an idea of the quality of the applied functional.
 I get the strange feeling that BLYP is becoming something like a standard
 just because it is stated so in the G92/DFT manual.
 John
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 Dr. John Lohrenz
 Dept. of Chemistry                         Phone: (403) 220 3232
 University of Calgary                      FAX:   (403) 289 9488
 2500 University Drive, N.W.
 Calgary, Alberta, T2N 1N4            email: lohrenz : at : zinc.chem.ucalgary.ca
 Canada
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