December 20, 2024 Dataset Open Access

Stein, Frederick; Kühne, Thomas Dae-Song

DataCite XML Export

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  <identifier identifierType="DOI">10.14278/rodare.3350</identifier>
  <creators>
    <creator>
      <creatorName>Stein, Frederick</creatorName>
      <givenName>Frederick</givenName>
      <familyName>Stein</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3689-4926</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Kühne, Thomas Dae-Song</creatorName>
      <givenName>Thomas Dae-Song</givenName>
      <familyName>Kühne</familyName>
    </creator>
  </creators>
  <titles>
    <title>Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC"</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2024</publicationYear>
  <subjects>
    <subject>FCIDUMP</subject>
    <subject>correlated methods</subject>
    <subject>CP2K</subject>
    <subject>Full configuration interaction</subject>
    <subject>quantum monte carlo</subject>
    <subject>density functional theory</subject>
    <subject>NECI</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2024-12-20</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/3350</alternateIdentifier>
  </alternateIdentifiers>
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    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-40321</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-40343</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.3349</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/crc1415</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/matter</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
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  <version>1.0</version>
  <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;The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI, and a second one with all files for DFT and correlated calculations using CP2K.&lt;/p&gt;</description>
  </descriptions>
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