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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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  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.2630496", 
  "language": "eng", 
  "title": "UKRMol+: UKRMol-in", 
  "issued": {
    "date-parts": [
  "abstract": "<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; 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>", 
  "author": [
      "family": "Masin, Z."
      "family": "Benda, J."
      "family": "Harvey, A. G."
      "family": "Al-Refaie, A."
      "family": "Gorfinkiel, J. D."
      "family": "Tennyson, J."
  "note": "Software development supported by EPSRC, CCPQ, UK-AMOR and others.", 
  "version": "2.0.2", 
  "type": "article", 
  "id": "2630496"
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