Dynamics in singlet "excited" state

StKolev sko... at mnet.bg
Fri Apr 13 13:07:27 CEST 2012


Does this mean that the two singly occupied orbitals should be alpha
and their energy should be added to that of the system without
scaling? Is this enough for singlet state with 2 unpaired electrons, I
read articles on ROKS and read the help of CP2K but could not
determine this.

&LOW_SPIN_ROKS
       ENERGY_SCALING 1.0
       SPIN_CONFIGURATION 1 1
&END

Another question, why does it give error when you label the system
singlet? And the system should be labeled triplet to run the
simulation?


More information about the CP2K-user mailing list