CCL: DFT for iron

 Sent to CCL by: "Johannes Hachmann" [jh]|[chemistry.harvard.edu]
 Dear Pierre,
 Performing meaningful calculations on transition metal complexes using DFT
 is a challenging business and the choice of method very much depends on what
 kind of properties you are interested in. I would very much recommend Frank
 Neese's awesome article in Coord Chem Rev before you get started.
 http://www.sciencedirect.com/science/article/pii/S0010854508001197
 There are a few more recent developments (in particular coming from the
 Grimme Group in Bonn) such as dispersion corrections or double hybrid
 functionals which you should consider as well.
 Best wishes
 Johannes
 -----------------------------------------------
 Dr. Johannes Hachmann
 Research Associate
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St, Rm M104A
 Cambridge, MA 02138
 -----------------------------------------------
 > -----Original Message-----
 > From: owner-chemistry+jh==chemistry.harvard.edu---ccl.net [mailto:owner-
 > chemistry+jh==chemistry.harvard.edu---ccl.net] On Behalf Of kalyan
 > onekalyan*yahoo.com
 > Sent: Wednesday, 26 June, 2013 13:52
 > To: Hachmann, Johannes
 > Subject: CCL: DFT for iron
 >
 > Dear
 > Pierre archirel
 >
 > Fuctional use b3lyp .. it is quite good to far .
 > For metal use sdd basis set and for water and carboxylates use
 6-311+g(d,p)
 > basis set
 >
 > if not clear , then drop me a msg
 >
 > Best regards
 > kalyan
 >
 >
 >
 >
 >
 >
 > ________________________________
 >
 > 	From: Pierre Archirel pierre.archirel]|[u-psud.fr <owner-
 > chemistry=ccl.net>
 > 	To: "Dhar, Kalyan kumar " <kalyan.dhar=mail.polimi.it>
 > 	Sent: Wednesday, June 26, 2013 4:00 PM
 > 	Subject: CCL: DFT for iron
 >
 >
 >
 > 	Sent to CCL by: Pierre Archirel [pierre.archirel##u-psud.fr]
 > 	Dear colleagues,
 > 	I want to calculate complexes of Fe(II) with ligands like water and
 > 	carboxylates with G09.
 > 	Could you advise me about functional (pbe?) and basis set (sdd?)
 > 	Thanks in advance,
 > 	Pierre Archirel
 > 	LCP, Universite d'Orsay, France
 > 	pierre.archirel*u-psud.fr
 >
 >
 > 	__________________________________________________________
 > ____
 >
 > 	  Pierre Archirel
 > 	  Groupe Théosim: Théorie et Simulation
 > 	  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86
 > 	  Bât 349                            Fax: 01 69 15 61 88
 > 	  91405 Orsay Cédex
 > 	  France                  pierre.archirel*u-psud.fr
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