Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
It requires quite a lot of computation power, by default now it will start for 20 threads setting, so be sure if you try it out to have enough computing power.
It works quite well for atoms, better than Hartree-Fock with the same basis set. For molecules, works for diatomic ones.
The refered formulae in the code are here: https://github.com/CompPhysics/ComputationalPhysics2/tree/gh-pages/doc/Literature in Lectures2015.pdf.
There is a description on the Computational Physics Blog: https://compphys.go.ro/variational-quantum-monte-carlo/
