UKRmol+: a suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method.
2019
UKRmol+ is a new implementation of the UK
R-matrixelectron-molecule scattering code. Key features of the implementation are the use of
quantum chemistrycodes such as Molpro to provide target
molecular orbitals; the optional use of mixed Gaussian --
B-splinebasis 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.
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