Groups of 2-4 students (depending on class size) are each assigned a different collaborative project that involves using DFT calculations to evaluate some of the principles of inorganic structure and bonding developed in lectures throughout the semester.  Each “project” involves comparing the computed properties (spectroscopic (IR), geometric,or relative energies) of a series of molecules and drawing conclusions about the observed differences using concepts developed in class.

In Haverford College's course Chem 111:Structure and Bonding, we have included a workshop exercise that guides students through their first experience using electronic structure calculations.  We use the WebMO interface along with Gaussian03, but the exercise could be adapted for other electronic structure programs. The general structure of the exercise is as follows:

This is an in class exercise that I use to introduce structure and magnetism to a junior/senior level course on bioinorganic chemistry. The class is cross-listed between Chemistry and Biochemistry. All of the students have had general chemistry and organic (with some exposure to MO Theory). Many of the students have also had the sophomore-level inorganic course, which delves extensively into MO theory, and some of the the students have also had the senior-level course on transition metal chemistry which looks deeply at d-orbital splitting.

This is an In class exercise on the subject of Ligand Field theory.  It reviews nomenclature and introduces ideas of ligand field splitting and spin in transition metal complexes.  It includes both a worksheet for classroom use, a worksheet key which includes some information not on the student worksheet .