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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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    "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>", 
    "language": "eng", 
    "title": "UKRMol+: UKRMol-in", 
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    "keywords": [
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    "publication_date": "2019-04-05", 
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        "affiliation": "Charles University Prague", 
        "name": "Masin, Z."
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