TDDFPT unrestricted output reading
StKolev
sko... at mnet.bg
Thu May 3 14:37:09 UTC 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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