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

Published: 9 Jan 2020 | Version 1 | DOI: 10.17632/k3ny7zcfrb.1
Contributor(s):

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

This data is associated with the following publication:

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

Published in: Computer Physics Communications

Latest version

  • Version 1

    2020-01-09

    Published: 2020-01-09

    DOI: 10.17632/k3ny7zcfrb.1

    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

Statistics

Views: 29
Downloads: 0

Categories

Computational Physics, Scattering, Photoionization

Licence

GPLv3 Learn more

The files associated with this dataset are licensed under a GNU Public License Version 3 licence.

What does this mean?
The GNU General Public License is a free, copyleft license for software and other kinds of works.

Report