RE: X3LYP and G03

Hi Christophe,
 I don't think that this is possible in G03.
 As far as I know, you cannot specify in Gaussian 03 the use of two
 functionals that describe the non-local exchange. X3LYP contains both B88
 and PW91:
 0.218 Ex (HF) + 0.782 Ex (Slater) + 0.542 Ex (B88) + 0.167 Ex (PW91) + 0.129
 Ec (VWN) + 0.871 Ec (LYP).
 For your information, Jaguar (Schrvdinger Inc) has implemented this
 functinonal.
 Kind regards,
 Theo
 --------
 Theodorus de Bruin
 Institut Frangais du Pitrole
 Direction Chimie et Physico-Chimie Appliquies
 Dipartement Thermodynamique et Modilisation Moliculaire
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               A. Einstein
 > -----Message d'origine-----
 > De : Christophe Biot [mailto:cbiot|at|ulb.ac.be]
 > Envoyi : mardi 31 mai 2005 13:19
 >  \\at//  : chemistry|at|ccl.net
 > Objet : CCL:X3LYP and G03
 >
 >
 > Dear CCL members,
 >
 > In order to study non covalent interactions, we would like to
 > use the newly defined hybrid functional named X3LYP. X3LYP is
 > the extended hybrid functional combined with Lee Yang Parr
 > correlation functional.
 >
 > Please could you tell us how to parameterised Gaussian 03 to do that?
 >
 > Regards.
 >
 > Christophe
 >
 > ****************************************
 > BIOT Christophe
 > ENSCL - Ecole Nationale Supirieure de Chimie de Lille
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 > France
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