Dear all,

For those of you who use both ADF and Gaussian, the proper keyword for
the Becke-Perdew
functional as used in ADF is not BP86, but BVP86 (keyword available in
Gaussian03).

In ADF, the non-local Perdew correlation is used in combination with
VWN5 local correlation;
when P86 is specified in Gaussian, it uses Perdew-Zunger81 for local
correlation instead. With
the VP86 keyword VWN5 is used, like in ADF.

The mean absolute deviations (MAD) for the G2-set are respectively:

ADF(Becke-Perdew) 16.1 QZ4P basis
[my results]

Gaussian(BP86) 20.1 6-311++G(3df,3pd) basis
Gaussian(BVP86) 16.7 6-311++G(3df,3pd) basis
[results provided by Viktor Staroverov, John Perdew]

The remaining difference between ADF and Gaussian of 0.6 kcal/mol is
similar to differences
observed for other functionals and can be attributed to the different
basis set/geometries used.

–––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam

De Boelelaan 1081
1081 HV Amsterdam
The Netherlands

F +31-(0)20-4447488
E swart_at_chem.vu.nl
W http://go.to/m.swart
–––––––––––––––––––––––––––––––––––––
Received on 2003-12-18 16:21:44