A New Course in Molecular Modeling/Computational Chemistry for Undergraduate Majors

本项目的兴趣和重点是为本科化学专业高年级学生开发和教授一门3学分、1学期的分子模拟计算化学课程。新的建模课程取代了现有的强调使用FORTRAN进行化学计算的本科课程。优秀的、廉价的、交互式的计算和建模软件的可用性，以及对本科课程提供现代化的需求，减轻了对这一特殊的基于fortran的课程的需求。现在，没有明显的理由将化学专业的本科生排除在这种强调计算、电子和振动结构、从分子力学到半经验到从头算方法的计算训练的教学法之外。这样的建模课程从来没有教过。

The interest and focus of this project is in developing and teaching a 3-credit-hour, 1-semester, molecular modeling computational chemistry course for senior undergraduate chemistry majors. The new modeling course replaces an existing undergraduate course that emphasized chemical calculations using FORTRAN. The availability of excellent, inexpensive, and interactive computational and modeling software, along with the need to modernize the undergraduate course offerings, alleviates the need for this particular FORTRAN-based course. Now there is no outstanding reason to exclude undergraduates in the chemistry program from this type of pedagogy which emphasizes training in computational, electronic, and vibrational structure, calculations ranging from molecular mechanics to semi-empirical to ab-initio methods. Such a modeling course has never been taught.