UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Mašin, Zdeněk; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G. and Tennyson, Jonathan (2020). UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method. Computer Physics Communications, 249, article no. 107092.

DOI: https://doi.org/10.1016/j.cpc.2019.107092

Abstract

UKRmol+ is a new implementation of the time-independent 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 photoionization are presented. The codes are freely available as a tarball from Zenodo.

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