unrestricted singlet
William
waile... at googlemail.com
Thu Mar 19 08:42:24 UTC 2009
Dear all,
I want to know if it is possible to calculate unrestricted singlet
state using cp2k.
I saw the O2 triplet input in QS test directory. The triplet case is
okay. But I tried an unrestricted singlet using the following
settings, it crashed.
==================================
MULTIP 1
ROKS
&LOW_SPIN_ROKS
ENERGY_SCALING 1.0 -1.0
SPIN_CONFIGURATION 1 2
SPIN_CONFIGURATION 1 2
&END
==================================
Can anybody tell me if the setting is incorrect or due to other
reason?
Many thanks in advance!
Best,
William
More information about the CP2K-user
mailing list