Here, we adopt the aggregates composed of 11 monomers to simulate the dynamic processes, and try to investigate the underlying mechanism of remarkably different photo-induced processes in DPND6 and DPND thin films already shown by the experiments. In the dynamic evolution, we firstly choose the photoinduced adiabatic excited states with large oscillator strengths as the initial states which are more likely to be generated after photoexcitation. Fig. shows that the population exchanges between LE and CT states take place over time.