[molpro-user] Confusing about the TDMs (Hund case a) when there is a root flip in the MRCI calculations

[mingkai]

Dear Colleagues:


     when the MRCI  wavefunctions are utilized for the spin-orbit calculations and there is a root flip in the MRCI calculations of symmetry 4, the transition 


dipole moments(TDMs) of the 2Δ5/2 ← 2Π1/2 and  2Δ3/2← 2Π3/2 transitions in the output file from Molpro 2012 are not zero, which seemingly is 


contradictory to Hund case (a). While in the SO calculations using the CASSCF wavefunctions, everything is ok. I wonder whether the root flip is considered 


in the dipole matrices in the spin-orbit calculations?


best regard 


-mingkai





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