量子化学是用量子力学的原理研究原子、分子和晶体的电子层结构、化学键理论、分子间作用力、化学反应理论,各种光谱、波谱和电子能谱理论,以及无机和有机化合物、生物大分子和各种功能材料和性能关系的科学。量子化学是理论化学的一个分支学科,诞生于1927年,始于Heitler和London对氢分子的结构研究,主要标志是三种化学键理论的建立和发展、分子间相互作用(包括分子间作用力和氢键)的量子化学研究。60～70年代为量子化学发展时期,主要标志是量子化学计算方法的研究,其中从头算方法、半经验计算 Quantum chemistry is based on the principles of quantum mechanics to study the electron-layer structure of atoms, molecules and crystals, chemical bond theory, intermolecular forces, chemical reaction theory, various spectroscopic, spectroscopic and electron spectroscopy theories, as well as inorganic and organic compounds, Molecules and various functional materials and properties of science. Quantum chemistry is a branch of theoretical chemistry, was born in 1927, began in Heitler and London on hydrogen molecular structure, the main symbol of the establishment and development of three kinds of chemical bond theory, molecular interactions (including intermolecular forces and Hydrogen bond) quantum chemical study. 60 to 70 years for the development of quantum chemistry period, the main symbol of quantum chemical calculation methods, including ab initio method, semi-empirical calculation