I would use this VERY brief introduction to computational chemistry in my inorganic course to preface a computational based assignment. While one learning goal for such an assignment might be familiarity with WebMO/Gaussian, understanding the background and theory of computational chemistry would generally be beyond the scope of the inorganic course. However, I certainly want students to have some idea of what they are doing when they perform a calculation (optimization and frequency analysis of metal carbonyls, for example). I've also included here handouts I use to explain how to use WebMO and the "about computational chemistry" I include in the student's lab handouts
A student should be able to explain what computational chemistry is and have a basic understanding of what choosing a method and a basis set means. He or she should also gain a basic understanding of how Gaussian (or another computational chemistry program) "finds" the best geometry for a minimum or transition state.
Please see the instructors notes attached below.