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

Published: 9 January 2020| Version 1 | DOI: 10.17632/k3ny7zcfrb.1
Contributors:
Zdeněk Mašín,
Jakub Benda,
Jimena D. Gorfinkiel,
Alex G. Harvey,
Jonathan Tennyson

Description

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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