software . 2019

UKRMol+: UKRMol-in

Masin, Z.; Benda, J.; Harvey, A. G.; Al-Refaie, A.; Gorfinkiel, J. D.; Tennyson, J.;
Open Source English
  • Published: 05 Apr 2019
  • Publisher: Zenodo
Abstract
<p>Outer region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Also calculates photoionization cross sections.</p> <p><strong>This version corrects 3 bugs in the program dipelm:</strong></p> <ul> <li>Use iof correct electron energies with Eleft /= 0&nbsp; to avoid ismooth = 1 giving unphysical results.</li> <li>Correct error text in oriented_observables so that when an error reading the namelist ORIENT occurrs, the message is correct.</li> <li>Fix spherical harmonic normalization: a typo in the definition of spherical harmonic normaliza...
Subjects
free text keywords: electron scattering, positron scattering, resonances, photoionization,, electron scattering, photoionization, Medicine, Microbiology, Cancer, Science Policy, 110309 Infectious Diseases, Computational Biology, 69999 Biological Sciences not elsewhere classified, 80699 Information Systems not elsewhere classified, Biochemistry, Cell Biology, Sociology, Marine Biology, Plant Biology, Genetics
Zenodo
Software . 2019
Provider: Datacite
Zenodo
Software . 2020
Provider: Datacite
Zenodo
Software . 2019
Provider: Datacite
Zenodo
Software . 2019
Provider: Datacite
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software . 2019

UKRMol+: UKRMol-in

Masin, Z.; Benda, J.; Harvey, A. G.; Al-Refaie, A.; Gorfinkiel, J. D.; Tennyson, J.;