Dear Dr. Wang,

Currently ADF does not support hybrid functionals such as B3LYP.
However, very recently an article appeared in J. Chem.Phys. (see
abstract below)
by the group of Prof. Handy in Cambridge. Using the basis and fit sets
from ADF
they showed that exact exchange can be reliably calculated with Slaters
and a density
fitting procedure similar (but not identical) to the one in ADF.

SCM is currently investigating if such a scheme, or an adapted version
of it,
can be rapidly and efficiently implemented in ADF. This is currently in
the very preliminary
testing phase, so we cannot make any further detailed statements on this
at the moment.

Best regards,
Stan van Gisbergen

  The Journal of Chemical Physics, Vol. 119, No. 13, pp. 6475¨C6481, 1
  October 2003

  Density^ functional calculations, using Slater basis sets, with exact
  exchange

    Mark A. Watson,^ Nicholas C. Handy,^a)
    <http://ojps.aip.org/journals/doc/JCPSA6-ft/vol_119/iss_13/6475_1.html#XA>
    and Aron J. Cohen

        Department of Chemistry, University of Cambridge,^ Lensfield
        Road, Cambridge CB2 1EW, United Kingdom

/Received: 2 June 2003; accepted: 8 July 2003/

We report^ the extension of our Slater-type orbital (STO) basis code
for^ density functional theory (DFT) calculations to include "exact
exchange," so^ that Hartree¨CFock and hybrid DFT calculations may be
performed. Exchange^ integrals are evaluated through the insertion of a
resolution of^ the identity, using the same auxiliary STO basis set
which^ was used in our original generalized gradient approximation DFT
studies.^ Three-center two-electron integrals are evaluated by
quadrature. A scheme for^ introducing diatomic auxiliary STO basis sets
is introduced, which enables^ much larger calculations to be performed.
We also report an^ extension to the evaluation of second-order molecular
properties using these^ functionals. Calculations for excitation
energies to valence and Rydberg states^ are included. (c) /2003 American
Institute of Physics./

bingwuwang wrote:

>Hi,
>
>I am a new user of ADF, I used the hybrid DFT method such as B3LYP before, but I can't find it in the good DFT software ADF.
>Is there such hybrid DFT method in ADF? Thanks
>
>Best wishes,
>WangBw
>
>Peking University, China
>bingwuwang_at_vip.sina.com
>
>
>
>

-- 
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
TC, FEW, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam 
The Netherlands 
T +31-20-4447626
F +31-20-4447629
vangisbergen_at_scm.com
www.scm.com