对量子化学计算软件性能的分析及对比  

Analysis and Contrast of the Capability about the Calculation Software of Quantum Chemistry

作　　者：鲁萍[1] 谭振江[1] 

机构地区：[1]吉林师范大学计算机学院,吉林四平136000

出　　处：《吉林师范大学学报（自然科学版）》2011年第2期107-109,共3页Journal of Jilin Normal University:Natural Science Edition

基　　金：吉林省自然科学基金项目(20101524)

摘　　要：量子化学计算软件是将量子化学复杂的计算过程程序化,从而便于人们的使用及提高量化计算的效率.文中概括的介绍了三种量子化学计算软件的具体功能及其所适用的研究领域,并对其做了分析对比.希望能够让更多的该领域研究者认识并了解量子化学计算软件,从而使用这些软件来辅助科学研究.The purpose of the calculation software of quantum chemistry is make the complicated calculation process of quantum chemistry programmed,thus convenient for people to use it and raise the quantum chemistry calculation working efficiency.This article gives an overview about the specific function and the applied fields of three kinds of the calculation software of quantum chemistry,and make analysis and contrast of them.Hope that the introduction of this paper would make more people to know and understand the calculation software of quantum chemistry,thus to use these software make helpful to scientific research.

关 键 词：量子化学计算软件 Hyperchem GAUSSIAN MOPAC 

分 类 号：O6-04[理学—化学]