There is a newer version of this record available.

Software Open Access

UKRMol+: UKRMol-in

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


DataCite XML Export

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.2630496</identifier>
  <creators>
    <creator>
      <creatorName>Masin, Z.</creatorName>
      <givenName>Z.</givenName>
      <familyName>Masin</familyName>
      <affiliation>Charles University Prague</affiliation>
    </creator>
    <creator>
      <creatorName>Benda, J.</creatorName>
      <givenName>J.</givenName>
      <familyName>Benda</familyName>
      <affiliation>The Open University</affiliation>
    </creator>
    <creator>
      <creatorName>Harvey, A. G.</creatorName>
      <givenName>A. G.</givenName>
      <familyName>Harvey</familyName>
      <affiliation>MBI</affiliation>
    </creator>
    <creator>
      <creatorName>Al-Refaie, A.</creatorName>
      <givenName>A.</givenName>
      <familyName>Al-Refaie</familyName>
      <affiliation>DESY</affiliation>
    </creator>
    <creator>
      <creatorName>Gorfinkiel, J. D.</creatorName>
      <givenName>J. D.</givenName>
      <familyName>Gorfinkiel</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-9264-3932</nameIdentifier>
      <affiliation>The Open University</affiliation>
    </creator>
    <creator>
      <creatorName>Tennyson, J.</creatorName>
      <givenName>J.</givenName>
      <familyName>Tennyson</familyName>
      <affiliation>UCL</affiliation>
    </creator>
  </creators>
  <titles>
    <title>UKRMol+: UKRMol-in</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2019</publicationYear>
  <subjects>
    <subject>electron scattering, positron scattering, resonances, photoionization,</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2019-04-05</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/2630496</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.2630495</relatedIdentifier>
  </relatedIdentifiers>
  <version>2.0.2</version>
  <rightsList>
    <rights rightsURI="https://opensource.org/licenses/GPL-3.0">GNU General Public License v3.0 or later</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&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;
&lt;/ul&gt;</description>
    <description descriptionType="Other">Software development supported by EPSRC, CCPQ, UK-AMOR and others.</description>
  </descriptions>
</resource>
1,171
367
views
downloads
All versions This version
Views 1,171523
Downloads 36789
Data volume 2.8 GB666.7 MB
Unique views 860459
Unique downloads 22862

Share

Cite as