B3LYP

[anthony.scott at anu.edu.au]

On Tuesday, November 19, 2002, at 11:05  PM, Ines Despotovic wrote:

>
>
> Dear Molpro Users,
> Is it possible to make calculations with hybrid
> B3LYP DFT method?
>
>

b3lyp (as is a bunch of other options for DFT) is possible but if you 
want a direct energy comparison to (say) Gaussian) then the various 
keywords and such are certainly not intuitive :-(

tony

_______________________________________________________
Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
Australian National University,			Fax: 			61-2-6125-0750
Canberra, ACT 0200,				
AUSTRALIA.

E-mail: 	Anthony.Scott at anu.edu.au
_______________________________________________________