大学化学 >> 2018, Vol. 33 >> Issue (10): 25-32.doi: 10.3866/PKU.DXHX201805020

所属专题: 大学化学实验课程体系改革

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计算化学实验的课程建设

王溢磊*(),李隽   

  • 收稿日期:2018-05-14 发布日期:2018-11-01
  • 通讯作者: 王溢磊 E-mail:ylw@tsinghua.edu.cn
  • 基金资助:
    清华学堂人才培养计划;清华大学教改项目

Curriculum Construction of Computational Chemistry Experiments

Yilei WANG*(),Jun LI   

  • Received:2018-05-14 Published:2018-11-01
  • Contact: Yilei WANG E-mail:ylw@tsinghua.edu.cn
  • Supported by:
    清华学堂人才培养计划;清华大学教改项目

摘要:

随着理论化学方法和计算机软硬件技术的迅猛发展,计算化学作为一个新的分支在化学科学的研究中发挥着越来越重要的作用。为适应化学学科的发展,清华大学化学系在原有计算化学导论理论课程的基础上,从2013年开始增设了面向本科生的计算化学实验课程,旨在培养学生应用计算科学方法开展前沿科学研究的实践能力。本课程以最为流行的量子化学软件Gaussian程序为载体,围绕计算化学有别于传统实验化学研究的主要特点——创建初始结构及最优结构——开展实验教学,开展系统的计算化学的科研训练。几年的教学科研实践表明,开设针对本科生的计算化学实验的课程有利于开拓学生的视野和研究兴趣,对培养学生的创新思维能力和理论与实践相结合的研究能力发挥了重要的作用。

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

MSC2000: 

  • G64