As the rapid development of personal compute and the arising of quantum chemistry software packages, we can do molecular simulation or calculation in our classroom and lab, this will enable us obtain the electronic information of molecular. The research method is called computational chemistry, it can be used to calculate and predict the structure, property and function of molecular by simplify or idealize the chemistry system and process.
This course is an introduction to the theory and method of computation chemistry. The course will mainly examine the following subjects: (1)The basis of quantum chemistry; Schroedinger equation and three approximation; basis set approximation and improvement; electron correlation and improvement; density functional theory. (2) The application of Gaussian 03: the linux operation system and parallel computation; the write of input file and the interpret of output file; the optimization of stable structure and transition state; the research of chemistry reaction; the graphic display of the computational results.
When the students finish this course, they will be able to understand the elementary knowledge of computational chemistry and learn some knowledge of how to use Gaussian 03 to exploring chemical problem.