The VQE, 1-3 a promising hybrid quantum-classical algorithm to demonstrate quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers, has attracted enormous research interests in the field of molecular sciences. The VQE algorithm generally starts from a reference state represented by a quantum register, which undergoes a parameterized unitary evolution in the quantum circuits and is turned into a state that is closer to the eigenvector of a given Hamiltonian, |Ψ( ⃗ θ)⟩ = U ( ⃗ θ)|Ψ ref ⟩, where Û ( ⃗ θ), or |Ψ( ⃗ θ)⟩ is termed as Ansätze. Typically, for a molecular system, computing its ground-and excited-state's energies and the energy gradients is the focus of computational chemistry. In VQE, the energy is measured on the basis of the qubit representation of Hamiltonian according to E( ⃗ θ) = ⟨Ψ( ⃗ θ)| Ĥ|Ψ( ⃗ θ)⟩. The measurements are finished on the quantum computers whereas the set of parameters of the state is optimized through classical optimization algorithms on the conventional computer. The updated parameters ⃗ θ ′ generated by optimization routine will be taken into quantum circuits again to obtain updated energy E( ⃗ θ ′ ).