2 papers
physics.chem-ph2024
Efficient configuration-interaction models for photoionization of molecular dimers
Julio C Ruivo, Thomas Meltzer, Alex G Harvey +2
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models…
physics.comp-ph2023
UKRmol-scripts: a Perl-based system for the automated operation of the photoionization and electron/positron scattering suite UKRmol+
Karel Houfek, Jakub Benda, Zdeněk Mašín +4
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…