Subject: RE: X3LYP and G03

From: DE BRUIN Theodorus <theodorus.DE-BRUIN|at|ifp.fr>
Date: Wed, 1 Jun 2005 11:09:44 +0200

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
1 & 4 Avenue de bois Priau
92852 Rueil-Malmaison Cedex
Tel: +33 (0)1.47.52.54.38
Fax: +33 (0)1.47.52.70.58 

  Seul celui qui ne cherche pas,
  est s{r de ne pas se tromper.

              A. Einstein

> -----Message d'origine-----
> De : Christophe Biot [mailto:cbiot|at|ulb.ac.be]
> Envoyi : mardi 31 mai 2005 13:19
> @ : 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
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