Functionals for DFT
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.
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