TDDFPT unrestricted output reading

StKolev sko... at mnet.bg
Thu May 3 16:37:09 CEST 2012


Dear cp2k users/developers

I ran TDDFPT unrestricted calculations with CP2K and got the next
output (pasted only for ex state 1):

  excited state :   1            4.855276

 alpha:
                   20 -> 21             0.707        0.500
 beta:
                   20 -> 21             0.707        1.000


4.855276 is the excitation energy in eV; alpha and beta are obviously
the orbitals.
But I do not know what the values 0.707, 0.500 and 1.000 mean and
could not find anywhere. May you help me?
How could I determine if the transition is snglet or triplet from the
output?

Thanks in advance
Stefan Kolev


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