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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