Physics > Computational Physics
[Submitted on 8 Aug 2019
]
Title: UKRmol+: a suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method
Title: UKRmol+：使用R矩阵方法对分子与电子、正电子和光子相互作用的电子过程进行建模的工具包
Abstract: UKRmol+ is a new implementation of the 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 photionisation are presented. The codes are freely available as a tarball from Zenodo.
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