I calculate the interaction energies between some molecules with ADF in
the department of Chemistry at the University of Joensuu.
ADF is a very new program here in Joensuu and I have
again one question concerning the using of ADF.
What mean the BFAC parameter in SCF block? There is reference to one
article after where this particular ADF function has explained (I must
admit, that I have read the article, but I didn't find there direct
answer, what is the meaning of BFAC-subkey), but I am not sure, have I
understood the meaning about that subkey correctly. Does this subkey mix

the potential and same time it consider DIIS-procedure as being
different to mix-subkey, which only mix the potential of previous cycle.

   Is this subkey meant mostly for open-shell calculations and excited
systems as I understood from the article? Would somebody again be so
friendly and answer to these questions.

Please send the answer to next email address: porento_at_cc.joensuu.fi
Received on 1999-08-16 13:38:48