UKRmol-scripts

Perl scripts to automatically run the UKRMol+ codes for both inner (UKRMol-in) and outer (UKRMol-out) regions which use the R-matrix method to calculate fixed-nuclei electron- and positron-scattering and photoionization for polyatomic molecules. Using a number of parameters that describe both physical models and machine-dependent settings, the scripts produce all necessary input files and run all codes for electronic structure and scattering calculations as well as gather the more frequently required outputs. The scripts provide a simple way to run such calculations for many molecular geometries concurrently and collect the resulting data for easier post-processing and visualization. Several examples of various types of calculations are provided. 

Usage of the scripts for various type of systems with a description of most parameters used for setting up calculations was summarized in the paper
K. Houfek, J. Benda,  Z. Mašín, A. Harvey, T. Meltze, V. Graves, J.D. Gorfinkiel: Comput. Phys. Comm. 298 (2024) 109113. DOI: https://doi.org/10.1016/j.cpc.2024.109113
If the scripts are used to calculate the published results, please cite Zenodo archive and this paper. 

The scripts should be used with releases 3.2 of UKRMol+: UKRmol-in and UKRMol+: UKRmol-out.