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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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    <subfield code="a">UKRMol+: UKRMol-in</subfield>
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    <subfield code="a">&lt;p&gt;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.&lt;/p&gt;

&lt;p&gt;For a complete list of the authors who contributed to this software see https://www.ukamor.com/&amp;nbsp; and and a file in the release tarball (after release 2.0.4).&lt;/p&gt;

&lt;p&gt;Features of this version:&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;generates necessary data to run UKRmol-out and produce data for molecular RMT calculations&lt;/li&gt;
	&lt;li&gt;includes first release version of GBTOlib&lt;/li&gt;
	&lt;li&gt;DENPROP now calculates all the components of the quadrupole moments between all states (that are not zero by symmetry)&lt;/li&gt;
	&lt;li&gt;includes MPI-SCATCI, a parallel version of the Hamiltonian build and diagonalization&lt;/li&gt;
	&lt;li&gt;includes CDENPROP, a program from the evaluation of transition moments between bound and continuum states.&lt;/li&gt;
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