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 2004-09-06 13:45:20