Some useful python scripts and notebooks

restricted Hartree-Fock calculations on small molecules

a python notebook that does RHF on very small molecules (H-Ne, STO-3G, 3-21G, 6-31G).

Extended Hückel calculator

a python notebook that does extended Hückel calculations, either on a user-defined molecule or select from a library of pre-defined molecules.

Walsh diagrams

a python notebook that generates Walsh diagrams either for a user-defined molecule or select from a library of pre-defined molecules. Uses extended Hückel theory. Knowledge of z-matrices required to build user-defined molecules.

Periodic Extended Hückel Theory

a python notebook that calculates band structure and density of states for a variety of periodic systems, from toy models to complex oxides.

1-dimensional potentials


a python notebook for solving (numerically) the 1-dimensional Schrodinger equation for a range of potential shapes (infinite box, finite box, ramps, steps, harmonic, cubic, quartic oscillators, Morse and Lennard-Jones potentials)


Tunneling through 1-dimensional potential barriers

                                        a python notebook for calculating transmission coefficients for various potential profiles (rectangular, Gaussian and Lorentzian shapes).

radial distribution functions


a python notebook that plots radial wavefunctions or radial distribution functions for atoms (H-Eu) using Clementi's values of Zeff.