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UKRMol+: UKRMol-in

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


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{
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "description": "<p>Inner 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). Generates transition moments for the study of photon-induced processes.</p>\n\n<p>For a complete list of the authors who contributed to this software see https://www.ukamor.com/&nbsp; and and a file in the release tarball (after release 2.0.4).</p>\n\n<p>Features of this version:</p>\n\n<ul>\n\t<li>generates necessary data to run UKRmol-out and produce data for molecular RMT calculations</li>\n\t<li>includes first release version of GBTOlib</li>\n\t<li>DENPROP now calculates all the components of the quadrupole moments between all states (that are not zero by symmetry)</li>\n\t<li>includes MPI-SCATCI, a parallel version of the Hamiltonian build and diagonalization</li>\n\t<li>includes CDENPROP, a program from the evaluation of transition moments between bound and continuum states.</li>\n</ul>", 
  "license": "https://opensource.org/licenses/GPL-3.0", 
  "creator": [
    {
      "affiliation": "Charles University Prague", 
      "@type": "Person", 
      "name": "Masin, Z."
    }, 
    {
      "affiliation": "The Open University", 
      "@type": "Person", 
      "name": "Benda, J."
    }, 
    {
      "affiliation": "MBI", 
      "@type": "Person", 
      "name": "Harvey, A. G."
    }, 
    {
      "affiliation": "DESY", 
      "@type": "Person", 
      "name": "Al-Refaie, A."
    }, 
    {
      "affiliation": "The Open University", 
      "@id": "https://orcid.org/0000-0001-9264-3932", 
      "@type": "Person", 
      "name": "Gorfinkiel, J. D."
    }, 
    {
      "affiliation": "UCL", 
      "@type": "Person", 
      "name": "Tennyson, J."
    }
  ], 
  "url": "https://zenodo.org/record/2630496", 
  "datePublished": "2019-04-05", 
  "version": "2.0.2", 
  "keywords": [
    "electron scattering, positron scattering, resonances, photoionization,"
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.2630496", 
  "@id": "https://doi.org/10.5281/zenodo.2630496", 
  "@type": "SoftwareSourceCode", 
  "name": "UKRMol+: UKRMol-in"
}
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