Marcel Swart wrote:

> SAOP automatically sets *Becke88 PW91c* for the GGA energy and potential;
> it can not be changed on input.
>
> Specifying *GGA PostSCF BP86* merely adds the BP86 GGA corrections to the
> already GGA corrected BPW91 energy.

Then just plain SAOP will use BPW91 as GGA rather than SVWN ?

This is not what's mentioned in the manual.

Paragraph 5 of page 64 states that

"The LB94, GRAC, and SAOP functionals have only a SCF (=Potential)
implementation, but no Energy
counterpart. Therefore, they must not be used together with the Energy
specification for Apply. If LB94 or
GRAC is used for the Potential (SCF), the gga energy expression defaults
to Becke (exchange part) +
Perdew (correlation). For SAOP, the energy functional is PW91. This can
be overruled by selecting another
choice in the 'gga Energy ...' specification. However, it is
recommendable to use a GGA for the xc potential
if the main interest is in energies."

GGA Energy is from what I gather the same thing as GGA PostSCF

regards,

-- 
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--
-- 
No virus found in this outgoing message.
Checked by AVG Free Edition.
Version: 7.1.371 / Virus Database: 267.14.2/208 - Release Date: 20-12-2005