Dear Lin,

yes ADF can do nice optimisations also on excited states.
However you have to keep in mind, that DFT is a one determinatal
method. That is, you can perform geometry optimization on
any charge distribution, described by a single slater determinant.
For that purpose you have to specify using the key OCCUPATIONS
the ocupations numbers of the orbitals (in a spin-restricted
calculation)
or of the spin-orbitals (in a spin-unrestricted) calculation.
That is why some idea on the excited state you want to calculate
is needed.
You have to also keep in mind that in many cases electronic states
(ground states or excited states) are not desctibed by a single
determinant but need a linear combination of such. So we have to be
caucious that that point. But even in such cases, supposed we have
the same orbital occupation but different spin-occupations of the
various orbitals you can optimize excited states avoiding the problem
bu using spin-restricted geometry optimizations or taking some
configurational averages over Slater determinants.

This was a good question, you can have a look at paper
of us: Inorg.Chem. Vol.37, pages 4589-4602 fromm 1998.

best regards

MA

****************************
Dr.M.Atanasov,
Sofia, Bulgaria
Marburg, Germany
****************************

On Wed, 13 Aug 2003, cslin wrote:

> Dear ADF users:
> I want to know if the ADF program can perform a geometry
> optimized calculation on an excited stay structure?
> Something like the Gaussain type input :
> #p opt/6-31G TD(root=2)
>
>
> Any comments would be greatly appreciated,
>
> Thanks a lot
> lin
>
Received on 2003-08-14 11:37:16