计算化学的应用  

Applications of Computational Chemistry

作　　者：程云峰[1] 龙翔云[1] 曹艳军[1] 

机构地区：[1]广西大学化学化工学院,广西南宁530004

出　　处：《化工技术与开发》2007年第4期26-28,共3页Technology & Development of Chemical Industry

摘　　要：随着计算化学方法不断完善和计算机技术迅猛发展,计算化学在化学研究中占有越来越重要的地位。本文集中对实用性强、精度高的abinitio HF SCF,微扰MP和密度泛函(DFT)等计算方法的特点和应用做了介绍。Along with the perfect of computational methods and the rapid development of computer technology, computational chemistry had become more and more important in modem chemistry. The characteristics and applications of three computational methods which had strong practicality and high precision were introduced.

关 键 词：量子化学 从头算 密度泛函理论 

分 类 号：O6-04[理学—化学]