I know I can calculate non adiabatic coupling for electronic part from Q-Chem . I am confused about to calculate for vibrational part of wave function.
Since under Franck condon approximation we can separate those two.
Can ezFCF help me in the calculation and if yes , how ?
You can get nonadiabatic couplings from Q-Chem at various levels of theory. For simple theories of the IC rate, you do not need vibrational wave functions per se as these are assumed to be harmonic and the expressions reduce to Franck-Condon factors that you could compute using ezFCF.
Yes I actually got it. The main concern how can I calculate the Dirac delta function in the İÇ rate. Some of the paper I saw simulate it using Gaussian broadening function.
Do you have any answer for this ?
The delta function gives you the usual state-specific picture (“stick spectrum”). Sometimes this is replaced by a Gaussian to simulate heterogeneous broadening by an environment.