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 19:29:39