高斯程序
Gaussian

本课程使用高斯的目的，是除了热化学计算，更好了解化学反应和过渡态理论。记住这点，我们的目的是给你们简单、说明性的计算，为了简单和速度牺牲精确度。
The objective of using Gaussian in this course is to understand better chemical reactions and transition state theory, in addition to the computations of thermochemistry. With this in mind, our objective is to give you simple, illustrative calculations, and to sacrifice accuracy for speed and simplicity.

额外信息可在高斯的一般高斯网站找到。
Additional information can be found at the General Gaussian Web site.

这个网站可以下载或连接在线高斯03手册。高斯98和高斯03的语法差别不大。
At this site, you can download or access the on line Gaussian03 manual. The syntax should not be too much different for Gaussian98 and Gaussian03.

在个人计算机运行G03基础的课堂笔记
Class notes on Basics of Running G03 on a PC (PDF)

Car-Parrinello分子动力学（CPMD）
Car-Parrinello Molecular Dynamics (CPMD)

除了如何下载CPMD（Car-Parrinello分子动力学）和在线手册，还可以得到广泛信息。
You can get extensive information, in addition to instructions on how to download CPMD and the online manual.

CPMD手册（3.9.1）
CPMD Manual (3.9.1)