State nomenclature in LVC

[jakobcasa]

Dear Sebastian

I have a question about the nomenclature of the states, especially in the LVC.

In the LVC template, I have included ten excited states; by looking at the template, I can see that there is no coupling between the D1 and D0 combined with the number of states printed in the LVC template. The number of printed states is exactly ten and not eleven.

Let's assume I start with the traj at the D7 state. The state noted at the beginning of the XYZ file is state 8, which would lead to the conclusion that state 8 is populated, but the name of the folder produced by sharc tells me that I have exited the Doublet_7 state. I hope you can see my confusion; if not, I can try to explain it a bit.

Best Jakob