With the combination of optimal control theory and MCTDH method, given a certain target state, the quantum dynamics of pyrazine molecule system, which has been modeled as two electronic states and three vibrational modes, have been simulated. With the electronic excited state as the target state, what we get of the optimal pulse has a form of cuniform, which excites the wave-packet to the electronic excited state. In the tuning mode coordinate, the reduced probabilities oscillate strongly to obtain a high yield of target state. Given different target states, the evolution of probability density also demonstrates different behaviors. With the target state at the vibrational ground state of each coordinate in electronic excited state, the wave-packet is directly excited to their equilibrium positions. With the target state at the shifted vibrational state, the wave-packet oscillates strongly to reach its target state.
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