MoleCVUE Resources

Computational Chemistry in the Curriculum

A curated list of resources for incorporating computational chemistry into the curriculum. As a continuous work in progress , this list may contain omissions that are purely accidental. Please feel free to send missing links or new material to MoleCVUE.


Computational activities grouped by chemistry course.

Basis Sets

Need a particular basis set for an element? Here's where to find them.

Course Materials

Whether you're designing a small module or an entire course, these syllabi, slides, exams and assignments are good points of reference.


Designing a new activity and want to check your results against known experimental and theoretical values?


These sites eliminate the need for a local cluster.

Computational pedagogy grouped by delivery method.

Online Texts

These digital texts maybe helpful for more than just online courses.


A large amount of computational chemistry software exists and keeping track of it can be tricky.


These videos are helpful both inside and outside a flipped classroom environment.