albert,

you can try using the modifystartpotential key:

e.g.,

modifystartpotential
Cu/1 2 1
Cu/2 1 2
end

see the examples file, $ADFHOME/examples/adf/e_ModStPot_N2+/run
and the ADF manual.

charles

ALBERT POATER TEIXIDOR wrote:

> Dear ADF-users
> I amb studying systems with a Core with two copper atoms. The system is
> singlet (restricted), but some referees say that we have to find the
> unrestricted energy. Calculating the triplet state and fter changing the
> spin of one electron to obtain initially the corresponding unrestricted
> system the DFT cycle converges to the restricted minimum. We have tried to
> lower the "mixing" parameter, "keeporbitals" and we always obtain the
> restricted minimum. Is there anyone who know if this is enough or we have
> to obtain the unrestricted minimum?
> Thanks in advance.
Received on 2004-08-13 21:53:12