Dear ADF users and developers,

I am currently working on an organic system containing N atoms. I optimized
the structural arrangement using blyp. The geometry obtained is in good
agreement with the XRay data.
I run a TDDFT calculation to obtain the excitation energies using the
previously obtained geometry and the LB94 functional.
The electronic structure given in the output file (TDDFT LB94) is really
different from the one obtain in the blyp calculation. The energy of the HOMO
shift from -4.23 to -9.63 eV (so as the rest of the orbitals), the HOMO-LUMO
gap from 1.32 eV to 1.10 eV. The functionals being significantly different,
this could be understandable. Nevertheless, it is mentionned in the manual
that there is no energy expression of the LB94 potential so I was wondering
if the electronic structure and the TAPE21 obtained from this type of
calculation can be used.
My question : to describe the electronic transitions calculated with LB94
(electronic structure of the groung state, orbital compositions and plots),
what calculation do I use ?

Thank you in advance for your reply,

Karine

Event : International Symposium on Molecular Materials and Organometallic
        Rennes, May 12 - 14, 2004
        http://molmat.univ-rennes1.fr/

--
Karine Costuas, chargée de recherche
Laboratoire de Chimie de Solide et Inorganique Moléculaire
UMR CNRS 6511, Institut de Chimie de Rennes
Université de Rennes 1