May 30, 2022 Dataset Open Access

Bao, Jie; Hermes, Matthew R.; Scott, Thais R.; Sand, Andrew M.; Lindh, Roland; Gagliardi, Laura; Truhlar, Donald G.

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  <identifier identifierType="DOI">10.5281/zenodo.6596227</identifier>
  <creators>
    <creator>
      <creatorName>Bao, Jie</creatorName>
      <givenName>Jie</givenName>
      <familyName>Bao</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-0197-3405</nameIdentifier>
      <affiliation>Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Hermes, Matthew R.</creatorName>
      <givenName>Matthew R.</givenName>
      <familyName>Hermes</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7807-2950</nameIdentifier>
      <affiliation>Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Scott, Thais R.</creatorName>
      <givenName>Thais R.</givenName>
      <familyName>Scott</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-5746-5517</nameIdentifier>
      <affiliation>Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Sand, Andrew M.</creatorName>
      <givenName>Andrew M.</givenName>
      <familyName>Sand</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-7166-2066</nameIdentifier>
      <affiliation>Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Lindh, Roland</creatorName>
      <givenName>Roland</givenName>
      <familyName>Lindh</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7567-8295</nameIdentifier>
      <affiliation>Department of Chemistry–BMC, Uppsala University, 751 23 Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>Gagliardi, Laura</creatorName>
      <givenName>Laura</givenName>
      <familyName>Gagliardi</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5227-1396</nameIdentifier>
      <affiliation>Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Truhlar, Donald G.</creatorName>
      <givenName>Donald G.</givenName>
      <familyName>Truhlar</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-7742-7294</nameIdentifier>
      <affiliation>Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States</affiliation>
    </creator>
  </creators>
  <titles>
    <title>geometries and output files for CMS-PDFT gradient paper</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2022</publicationYear>
  <dates>
    <date dateType="Issued">2022-05-30</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/6596227</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.6596226</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This deposist contains xyz files and input and output files as supporting data for &amp;ldquo;Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,&amp;rdquo; by J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, to be published in a special Issue of Molecular Physics dedicated to the memory of Lutosław Wolniewicz.&lt;/p&gt;</description>
  </descriptions>
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