From lohrenz _-at-_)zinc.chem.ucalgary.ca Wed Apr 26 12:05:17 1995 Received: from zinc.chem.ucalgary.ca for lohrenz(+ at +)zinc.chem.ucalgary.ca by www.ccl.net (8.6.10/930601.1506) id LAA27154; Wed, 26 Apr 1995 11:54:40 -0400 Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA07976; Wed, 26 Apr 1995 09:46:06 -0600 From: lohrenz[ AT ]zinc.chem.ucalgary.ca (John Lohrenz) Message-Id: <9504261546.AA07976&$at$&zinc.chem.ucalgary.ca> Subject: Functionals for DFT To: CHEMISTRY -A_T- ccl.net (Everyone CCL) Date: Wed, 26 Apr 1995 09:46:04 -0600 (MDT) Cc: lohrenz -A_T- zinc.chem.ucalgary.ca (John Lohrenz) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1265 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 -- ========================================================================= 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 =========================================================================