关键词: 计算化学实验, 课程建设, 量子化学, Gaussian程序, 结构优化

Abstract:

With the fast development of theoretical chemistry methodologies and computer hardware and software technologies, computational chemistry has become more and more imperative in chemical science. Accordingly, we have initiated "Computational Chemistry Experiments" course based on "Introductory Computational Chemistry" course developed in the Department of Chemistry, Tsinghua University since 2013, to provide basic training and computational chemistry practices for undergraduate students. The popular quantum chemistry software Gaussian is used as the major tool in the course. We focus on the exploratory feature of computational chemistry, creating initial structures and optimizing geometries, to provide fundamental training for students to comprehend the difference of traditional experimental chemistry and modern computational chemistry. Systematic research training is offered to develop the creative thinking capacity of students in using computational chemistry methods in chemistry education and research.

Key words: Computational chemistry experiments, Curriculum construction, Quantum chemistry, Gaussian software, Geometry optimization