Hello, I'm trying to run a CASSCF calculation in order to get the Non-adiabatic coupling values between two states.
However whe I try to run them I get the following error "NotImplementedError: Unequal weights in SA-CASSCF gradients".
I'm new to PySCF so don't exactly know how to use it but if I understood correctly the values I passed in the state_average method represent how much each of the states is currently populated, and for my calculations I do need the population of each state to not be the same. Is there a way to get the nac of states with unequal populations, or do I misunderstand what the weights parameter actually is?
PySCF.py
test.txt