Dynamics in singlet "excited" state

StKolev sko... at mnet.bg
Mon Apr 16 10:47:17 CEST 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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