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

本计画的目的是为化学专业高年级学生开发一门三学分、一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本科课程，强调使用FORTRAN的化学计算。优秀的，廉价的，和交互式的计算和建模软件的可用性，沿着需要现代化的本科课程提供，强调了这种特殊的基于FORTRAN的课程的需要。现在，没有突出的理由将化学专业的本科生排除在这种类型的教学法之外，这种教学法强调计算，电子和振动结构的训练，从分子力学到半经验到从头算方法的计算。从来没有教过这样的建模课程。

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.