Maybe the XC section (page 61-68) of the ADF2005(2004) manual can
give you some pieces of advice. Be careful of the usage of SAOP potential.
        Good Luck !

On 12/21/05, Nuno A. G. Bandeira <nuno.bandeira_at_ist.utl.pt> wrote:
>
> Hello all,
>
> I'm running a TDDFT calculation using the SAOP potential and BP86 for
> the post-scf energy evaluation.
>
> My problem was that the atomic fragments were automatically assigned a
> PW91 functional when I specifically asked for BP86.
>
> This was easily overcome by manually running the atomic fragments.
>
> The next thing was that when running the TDDFT itself I get the
> following bizarre specification on the output file:
>
> DENSITY FUNCTIONAL POTENTIAL (scf)
> LDA: VWN
>
> Gradient Corrections: SAOP
>
> DENSITY FUNCTIONAL ENERGY (post-scf)
> Gradient Corrections: Becke88 Perdew86 Becke88 PW91c
>
>
> It's the last two words I'm worried about. I don't want Perdew-Wang
> anywhere in the energy evaluation. Why do I have two functionals here at
> all (BP86 and BPW91) ?
>
> any information would be helpful. Many thanks,
>
> --
> 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
> --
>
>
> --
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>
>

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