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++ Programming Projects:


The following tutorials were last tested against the 1.2a1.dev429 version of Psi4. If you encounter any problems, please let us know!

  • Creating a new Psi4 plugin
  • The Hartree-Fock self-consistent-field method 1. Density fitting
  • The Hartree-Fock self-consistent-field method 2. The JK object
  • The Hartree-Fock self-consistent-field method 3. DIIS convergence acceleration
  • Unrestricted Kohn-Sham density functional theory
  • Unrestricted second-order Møller-Plesset perturbation theory
  • Real-time time-dependent Hartree-Fock methods (coming soon)
  • Cavity quantum electrodynamics (coming soon)



  • Python Programming Projects:


  • CIS in Psi4's Python interface
  • Ab initio molecular dynamics with Psi4's Python interface (under construction)



  • GPU Projects:


  • Simple vector addition (under construction)



  • Computational Labs:


    The orbital approximation: basis sets and shortcomings of Hartree-Fock theory. (under construction)




    Feedback / Requests:





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    Other resources:

    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!