Solntsev Pasha
solntsev@univ.kiev.ua
There is part of my output file (tddft run)
EXCITED STATE 6 ENERGY= -1105.0809066870 S = 0.0 SPACE SYM = A
----------------------------------------------
EXCITATIONS & DEEXCITATIONS SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
84 96 0.05064289
96 84 0.01663659
86 94 0.15724916
94 86 0.00497080
88 94 0.19648698
94 88 0.00145317
89 95 -0.05437023
95 89 -0.01071697
90 94 0.63070279
94 90 -0.02485868
91 95 -0.36029859
95 91 0.00918991
92 94 -0.30885871
94 92 0.06553425
93 95 0.54418327
95 93 -0.05888728
----------------------------------------------
I don't understand nature of the SAP coefficients property
but i need to know nature of my six'th transition(from MO to MO). I understand Section "From MO -> to MO" but i don't understand how can i combine transition from S0->S6 (six'th state) and set of MO transitions?
Or each of the transition (from MO to MO) makes contribution into
S0->S6 transition. But how can i get contribution of these MO
transitions into on (S0->S6).
Many thanks.