[Wien] inclusion of LYBP or any in exchange correlation for biological systems

[tran at theochem.tuwien.ac.at]

The best choice depends on the property you want to calculate.
For instance, for the atomization energies of molecules, BPW91
(number 17 in case.in0) is one of the best GGA.
BPW91 and BLYP should lead to similar results.

On Fri, 4 Feb 2011, physics phys wrote:

> Dear Pro Blaha and others!
>                                         Whether there is any scope for
> including the LYBP or any other approximation for the exchange correlation
> which suits best for the biological molecules electronic structure
> calculations...
> Please SUGGEST the best!!!
>