From owner-chemistry /at\ccl.net Wed Jan 17 15:55:00 2007 From: "Wai-To Chan chan[a]curl.gkcl.yorku.ca" To: CCL Subject: CCL:G: g03 density functionals for organometallic complexes Message-Id: <-33394-070117154216-8702-XQgbHFkI4CAcusvWbDmiOg]^[server.ccl.net> X-Original-From: Wai-To Chan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 17 Jan 2007 15:18:06 -0500 (EST) MIME-Version: 1.0 Sent to CCL by: Wai-To Chan [chan===curl.gkcl.yorku.ca] <<<<<<<<<<<<<<<<<<<<<< I am trying to execute calculations on catalytic cycle involving ruthenium carbenes. I am experimentalist, but these calculations are essential for my research. Based on the little that I've read so far, DFT methods like B3LYP are generally not so good for organometallics. People in my field use either BP86 or PW91, but none of these are any good for calculating kinetic barriers. Recently Truhlar and co-workers disclosed a few new meta-hybrid-GGA's like M05 and M06, so I was wondering if anyone knows anything about them, that is to say, how reliable are they? Also, how would one go about obtaining them if necessary? And the last question: What basis sets would perform better for organometallics? (I'm trying to use 6-31G* on all atoms except Ru, for which I'm using Stuttgart/Dresden RECP). Thank you all! Adil >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>. The SDD ECP is a reliable basis set for transition metals. By default it is the D95 basis set which is assigned to the non-metallic element if you specify SDD as the basis set. For more reliable results I would use D95* instead of D95. With G98 (not sure about G03) I would specify in the input card something like 'B3LYP/SDD extrabasis' You have to include the polarization function data in the input file for the atoms other than Ru. You can obtain the basis set details using the keyword 'gfprint' Wai-To Chan