The Computational Chemistry solves the chemical related problems such as the properties of substances by using computer simulation, based on the theories of quantum mechanics, molecular mechanics, and statistical mechanics. The computational methods include ab initio, density functional theory, semi-empirical method, molecular mechanics, molecular dynamics and so on. Students learn (i) the fundamental theory of quantum chemistry and computational chemistry; (ii) how to simulate the molecular geometry, molecular orbital, charge distribution, vibration frequency, spectral spectrums, thermochemical data, and transition states of simple reactions. In order to grasp the basic principles and skills of applying computational chemistry to solve chemical problems, broaden the theoretical basis and cultivate innovative consciousness.