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Thanks Professor. I don't necessarily need to stick with NTO; if there's an other approach to visualize orbitals that indicate El Sayed rule happens, it's fine.
Thank for the answer Professor,
NTO would yield me pair of orbitals for each state - hole and particle. Does it mean, to assess the nature S1->T1 I compare particle of S1 (as a source) with hole of T1 (as a target?) or all four orbitals (but how to interpret then?)
/edit: I actually use orca so maybe there's an option to do it straightforwardly in it?
thank you
Hello,
I wish to examine assess whether observed large SOC values for transition from S1 to T1 state is related to the El Sayed rules. Is it possible to visualize the orbitals involved in the process using MultiWFN?
Thanks
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