Abstract: A method of simulating a quantum state using a quantum computer is provided. The method includes simulating a quantum state of a target molecule using the quantum computer, measuring a Hamiltonian in a simulated quantum state of the target molecule, calculating energy from the Hamiltonian measurements, and calculating a ground state and ground energy of the target molecule through an optimization process of deriving a lowest energy state by adjusting parameters that determine the quantum state of the target molecule, wherein simulating of the quantum state is performed with the configuration of a quantum circuit in which one quantum bit (qubit) is assigned to a pair of spin orbitals.