Computational activities are grouped by chemistry course and listed in reverse chronological order. The software in instruction materials is denoted by the following key. Generally speaking, most electronic structure packages are interchangeable for these activities.
Computational handout key: A = ADF, Ad = Autodock, Am = AMBER, C= CAChe, E = Excel, F = FORTRAN, G = Gaussian, Ga = GAMESS, H = HyperChem, M = MOPAC, P = Python, Q = Q-Chem, S = Spartan, T = Tinker, W = WebMO
ADF Teaching materials - Exercises for ADF
AMBER teaching materials - Demonstrations for educators
Computational Chemistry for Chemistry Educators: Laboratory Activities - Activities with handouts tailored to many software suites
How can I use Gaussian in my Chemistry Class? - James B. Foresman's classroom and laboratory resources
Psi4Education - Laboratories using Psi4
SUNY College at Oneonta, W - Two experiments for a non-majors liberal arts chemistry course
Virtual Inorganic Pedagogical Electronic Resource (VIPEr) - Inorganic pedagogy resources, including computational chemistry activities
Secondary School Chemistry
North Carolina High School Computational Chemistry Server - Designed for high school students, these activities could also be useful in non-specialist or introductory courses.
Integrating a Smartphone and Molecular Modeling for Determining the Binding Constant and Stoichiometry Ratio of the Iron(II)–Phenanthroline Complex: An Activity for Analytical and Physical Chemistry Laboratories 8/2016, M
Voltammetric Reductions of Ring-Substituted Acetophenones. 3. A Collaborative Sophomore-Level Molecular Modeling Exercise Correlating Experimental and Theoretical Electrochemical and Spectroscopic Data 1/2003, S
Asymmetric Reduction of Acetophenone with (-)-b-chlorodiisopinocampheylborane, and Derivatization with (-)-Menthyl Chloroformate. An Undergraduate Organic Synthesis, GC Analysis, and Molecular Modeling Project. 8/1998, S