Electronic Structure

Practical Sessions problems for the Electronic Structure course of the Atomistic and Multiscale Computational Modelling Master Degree.

/Practical Session 1 Gives an introduction to the diferent types of orbitals, STO, GTO, STO-NG, how to find their optimized parameters and visualizing their differences.

/Practical Session 2 $H_2^+$ calculations with STO and STO-NG. PES and Wavefunction visualization.

/Practical Session 3 Parametrized RHF programs for $H_2$ and $HHe^+$.

/Practical Session 4 Full RHF for diatomic molecules using STO-NG basis set.