Other Resources

Quantum Chemistry
Classical Molecular Simulation
Software Resources

Quantum Chemistry

Psi4 Education


Links to a number of free software labs for Psi4 and WebMO, including learning the Hartree-Fock procedure, machine learning with quantum chemistry and scikit-learn, and determining structure from microwave spectroscopy.

Teaching with Q-Chem


This page contains a selection of teaching resources which are freely available for instructors to use, including tips on using Q-Chem and the IQmol interface in the classroom, video tutorials, presentations, and guest lectures. There is also a selection of computational chemistry lab assignments, which can be given as homework or used as in-class exercises.

Classical Molecular Simulation



A website with instruction and resources for best practices in performing alchemical molecular simulations.

Lemkul MD tutorials


Justin Lemkul’s popular tutorials for GROMACS, CHARMM, and OpenMM

Software Resources



A resources allowing access to computational chemistry software for undergraduate teaching and research without needing a local installation.

Deep Learning for Molecules and Materials


Andrew White’s popular interactive online book for on data sccience and machine learning for handling molecules.

MolSSI Education


MolSSI offers a number of education workshops for students and post docs in the computational molecular sciences. These workshops cover a range of material, from basic scripting to writing programs which use MolSSI Best Practices.

Software Carpemtry


Software Carpentry is an organization has been teaching researchers the computing skills they need to get more done in less time and with less pain, including using Unix, Python, R, and Git.