[molpro-user] Question about transition dipole moment

mingkai fumingkai at iccas.ac.cn
Tue Sep 24 15:28:46 BST 2013


  In state-average CASSCF, the involved states are more than MRCI calculation.However, CASSCF is less accurate in dynamic correlation. So I wonder if I want to 

get the transition dipole moment,which one should choose? For example, Π-Σ transition  in diatomic molecule. I can directly find  transition dipole moment in 

CASSCF part or use "{mrci;trans,    .2,   .2}" command in CI section? Who has the relevant experience?

Best regard


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