Hello!

I need some help about TDDFT in ADF and hope there is someone that can give
me advice.

I am trying to calculate Excitation energies for a Porphyrin model
and get the following error message when the excitation part starts:

" Error in ReadEpsilons: Nearly degenerate HOMO/LUMO not allowed"

Note that the molecule is fully optimised and single point SCF calculations
converge.

If there is anyone who know, or has an good idea of how to solve this
problem
please let me know.

Thanks.

Hege Ryeng
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Hege Ryeng
The Institute of Chemistry tel : (47) 77 64 40 74
University of Tromso fax : (47) 77 64 47 37
9037 Tromso e.mail: hege.ryeng_at_chem.uit.no
Norway
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Received on 2000-08-17 10:48:06