Computational Labs and Programming Projects
We are developing computational chemistry labs for use in Undergraduate Physical Chemistry courses and programming projects for advanced Graduate Quantum Mechanics Courses. The computational projects are designed for use with the Psi4 electronic structure package using the free WebMO internet-browser-based interface. Programming projects are meant to be coded as "plugins" to the Psi4 package.
C++ Quantum Chemistry Projects:
The following tutorials were last tested against the 1.2a1.dev429 version of Psi4. If you encounter any problems, please let us know!
Python Quantum Chemistry Projects:
The orbital approximation: basis sets and shortcomings of Hartree-Fock theory. (under construction)
A particle confined to a finite square well potential. (under construction)
Feedback / Requests:
You can email Prof. DePrince at adeprince at fsu dot edu
The Psi4Education team has developed several introductory chemistry labs for use with the Psi4 package.
Prof. Crawford at Virginia Tech has developed some very nice introductory programming projects for computational chemistry programmers.
Some other (non-chemistry) programming projects are provided by project Euler. This site is very useful for diving into a new programming language, but be careful, it can be addicting!