Accurate abundance determinations using non-local thermodynamic equilibrium (non-LTE) models critically depend on a detailed understanding of the atomic processes that govern spectral lines. Inelastic collisions play a crucial role in determining atomic-level populations and thus directly influence the spectral lines. We aim to investigate inelastic collisions, particularly between astrophysically important atoms and neutral hydrogen, from a quantum-mechanical perspective. These data will be applied to model line formation governed by non-LTE conditions. The detailed calculations of these inelastic collision processes involve intricate atomic or molecular structure calculations to generate wave functions and potential energies needed for performing effective dynamics calculations. Often, these inelastic processes occur through non-adiabatic interactions, which result in the breakdown of the Born-Oppenheimer approximation. In such cases, the dynamics evolve on coupled potential energy surfaces, imposing theoretically and computationally challenging tasks. In summary, improving the treatment of atom–hydrogen collisions will be a step toward resolving persistent discrepancies in non-LTE modelling. Here, in this project, we will use quantum chemistry software MOLPRO to carry out the electronic structure calculations and the corresponding couplings.