Hi everyone,

I’m going to study conical intersection (S0/S1) in a ring-opening reaction. To do so, I would like to do relaxed potential energy scan for ground and singlet excited states using “Spin-Flip ADC(3)” method which is implemented in Q-Chem program. I’ve figured out that its analytical gradient for the excited state is available (see: The Journal of Chemical Physics 145 , 084102 (2016)). I’ve found an example in the manual for calculating the vertical excitations. Now, I wonder how to specify the interesting (excited) state that I want to performe the optimization in the input file and is it possible to tell the program only calculate singlet excited stets like SF-TDDFT. Has anyone tried to do excited-state optimizations with SF-ADC(3) method using Q-Chem program?

Thank you so much


Best,

Mostafa