Hello, ADFers
when I want draw the UV-visible spectrum of small
silver clusters, I not that the spectrum of Ag3, Ag5
and Ag7, not appear(SCM----spectra----Excitation), and
I saw, in the log file, this message error:
error in scfrro: fractional occupation numbers have
not yet been implemented !,
I know ( from ADFUserGuide), that the ADF' last
version( ADF205.01) can calculate the " Excitation
energies for open-shell systems, including spin-flip
excitation..." , what is the problem?

        
                
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Received on 2005-10-29 12:41:43