On Dec 21, 2005, at 3:05 PM, Nuno A. G. Bandeira wrote:

> henry.chermette_at_univ-lyon1.fr wrote:
>
>> in the release 2005.01b it is said that the BP86 shortcut, is added
>> to ADF:
>> did you use this release?
>
> The very latest.
>
>> anyway, did you try to specify it in the form
>> "energy becke perdew" or "potential becke perdew" instead ?
>
> XC
> GGA PostSCF BP86
> Model SAOP
> end

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.

末末末末末末末末末末末末末末末末末末末末末末
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
末末末末末末末末末末末末末末末末末末末末末末
Received on 2005-12-21 15:29:09