UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian -- B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photionisation are presented. The codes are freely available as a tarball from Zenodo.
@article{arxiv.1908.03018,
title = {UKRmol+: a suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method},
author = {Zdeněk Mašín and Jakub Benda and Jimena D. Gorfinkiel and Alex G. Harvey and Jonathan Tennyson},
journal= {arXiv preprint arXiv:1908.03018},
year = {2020}
}