摘要
概括地介绍了3种基本的量子化学计算方法：从头算法，密度泛函方法，半经验算法；简要介绍了近年来新发展起来的组合方法、线性比例方法、遗传算法等计算方法；综述了各种量子化学计算方法在各个领域的应用；展望了量子化学计算的发展方向及其发展趋势。
In this paper a general introduction of the calculation method of quantum chemistry： Ab initio Haree-Fock（HF）SCF,DFT, semi-empirical method are gave, some new-expanding methods in recent years, such as QM/MM, linear scaling method, genetic algorithms are also briefly introduced. The application of the calculation methods of quantum chemistry in various fields are summarized. The developing direction of the calculation of quantum chemistry and the trend of its development are prospected.
基金
云南省自然科学资助基金（20060031）
关键词
量子化学
计算方法
应用
quantum chemistry, calculation methods, application
