UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method
Description of this data
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.
Experiment data files
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Cite this dataset
Mašín, Zdeněk; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G.; Tennyson, Jonathan (2020), “UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method”, Mendeley Data, v1 http://dx.doi.org/10.17632/k3ny7zcfrb.1