Maksim Shundalau
m.shundalau@gmail.com
I have calculated the transition dipole moments (TDMs) at the CASSCF level of theory without spin-orbit coupling (SOC). Can I calculate the TDMs for spin-mixed states at the CASSCF/XMCQDPT2 + SOC level of theory?
Kind regards,
Maksim Shundalau.