Computational chemistry in an integral part of a modern undergraduate chemistry curriculum, providing tools and resources for students to better understand concepts learned in lecture and complementing benchtop experiments. By the end of their undergraduate education, students should be able to build molecules in one of the common computational programs, determine the type of calculation to perform, choose an appropriate level of theory and basis set, and obtain useful chemical information from their calculation. One approach would be to offer computational chemistry as an elective, but not all students would take the course, and as chemistry becomes increasingly interdisciplinary, all chemistry majors would benefit from having more computational chemistry. At Stevenson University, computational chemistry has been incorporated into all four years of the undergraduate curriculum, beginning with the first semester of general chemistry up through physical and inorganic chemistry. This approach was chosen for two reasons: 1) Students need to practice techniques multiple times to master those skills and 2) One or two activities are insufficient to expose students to enough theories, basis sets, and types of problems for them to have a strong foundation in computational chemistry. Currently there are thirteen experiments, spread throughout the curriculum, that use computational chemistry in some form. Some are standalone experiments; others use computational chemistry as a compliment to a benchtop experiment. The activities have been designed to build upon skills leaned in earlier activities and to fit into the broader goals of the computational curriculum.

Computational chemistry in an undergraduate curriculum: Strategies for deliverable skills

249th National Meeting (2015)

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