Dynamics in singlet "excited" state
StKolev
sko... at mnet.bg
Mon Apr 16 08:47:17 UTC 2012
Thanks a lot! I have only one question, when the formula for S1 is:
2.0*mixed - 1.0*triplet, why the input is:
> &LOW_SPIN_ROKS
> ENERGY_SCALING 2.0 -2.0
> SPIN_CONFIGURATION 1 2
> SPIN_CONFIGURATION 1 1
> &END LOW_SPIN_ROKS
(why is -2 for triplet instead of -1, because we already have the
triplet energy (Hamiltonian), to which everything in LOW_SPIN_ROKS is
added?)
So we have E(S1) = E(T)(already calculated) + 2E(Mixed) - 2 E(T) =
2E(Mixed) - E(T) . Am I correct?
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