UKRmol-scripts: A Perl-based system for the automated operation of the photoionization and electron/positron scattering suite UKRmol+

• DOI: 10.1016/j.cpc.2024.109113
• Publication Date: 2024-02-02T05:43:48Z
• Authors: Karel Houfek; Jakub Benda; Zdeněk Mašín; Alex Harvey; Thomas Meltzer; Vincent Graves; Jimena D. Gorfinkiel
• Keywords: Quantum Physics; Atomic Physics (physics.atom-ph); 0103 physical sciences; FOS: Physical sciences; Computational Physics (physics.comp-ph); Quantum Physics (quant-ph); Physics - Computational Physics; 01 natural sciences; Physics - Atomic Physics

UKRmol-scripts is a set of Perl scripts to automatically run the UKRmol+ codes, a complex software suite based on the R-matrix method to calculate fixed-nuclei photoionization and electron- and positron-scattering for polyatomic molecules. Starting with several basic parameters, the scripts operatively 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. We describe the structure of the scripts and the input parameters as well as provide examples for photoionization and electron and positron collisions with molecules. The codes are freely available from Zenodo.