Concerns about limited access to computational facilities, the cost of software, and increasing the course material have inhibited the integration of computational chemistry in undergraduate physical chemistry courses. We have found that ab initio quantum chemical modeling exercises can be integrated into the quantum mechanics part of an undergraduate physical chemistry course with minor modifications to the course curriculum. Software that is inexpensive and available to individual students was used so that students could carry out calculations on their own schedule. This eliminates the need for an institutional computational facility. This approach was used over a two-year period, and assessments were carried out using of end-of course surveys. Students found the added computational material to be useful and not overly difficult. Tutorials provide by the software supplier were used to introduce student to calculations. As a result, students had very few problems carrying out calculations without further assistance. The survey results will be discussed in detail.

Computational chemistry in the physical chemistry course

249th National Meeting (2015)

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