

Hi,

> systematic tests on B3-LYP AND B3-PW91 (see above), as it seems that PW=
91
>may perform better than LYP. Basis sets would be regular basis sets such
>as 6-31G* or DZP (due to computational pressure). Important are the
>strengths and weaknesses of the functionals (and a reason, if known)

	I have one that seems tailor made for you: J.Phys.Chem, 1996, 100,
16502-16513.

	I think you should take the time to look through J.Comp.Chem., the
last two years I think I've seen something like what you need in many
issues.

	A few more relevant refs.:

Singleton, D. A.; Merrigan, S. R.; Liu, J.; Houk, K. N. J. Am. Chem. Soc.
1997, 119, 3385-3386.

Lundell, J.; Latajka, Z. J. Phys. Chem., 1997, 101, 5004-5009

Foresman, J. B.; Frisch, =C6. Exploring Chemistry with Electronic Structu=
re
Methods, 2nd Ed., Gaussian, Inc., Pittsburgh, 1996.  (comes with Gaussian=
94)

	Regards,

	Per-Ola Norrby

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 *  Per-Ola Norrby, Associate Professor
 *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
 *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
 *  tel. +45-35376777-506, +45-35370850    fax +45-35372209
 *  Internet: [email-masked], http://compchem.dfh.dk/

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