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.
出处
《化工技术与开发》
CAS
2007年第4期26-28,共3页
Technology & Development of Chemical Industry
关键词
量子化学
从头算
密度泛函理论
quantum chemistry
Ab initio
density functional theory
