December 20, 2024 Dataset Open Access

Stein, Frederick; Kühne, Thomas Dae-Song

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  <dc:creator>Stein, Frederick</dc:creator>
  <dc:creator>Kühne, Thomas Dae-Song</dc:creator>
  <dc:date>2024-12-20</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/3350</dc:identifier>
  <dc:identifier>10.14278/rodare.3350</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:3350</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-40321</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-40343</dc:relation>
  <dc:relation>doi:10.14278/rodare.3349</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/crc1415</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>FCIDUMP</dc:subject>
  <dc:subject>correlated methods</dc:subject>
  <dc:subject>CP2K</dc:subject>
  <dc:subject>Full configuration interaction</dc:subject>
  <dc:subject>quantum monte carlo</dc:subject>
  <dc:subject>density functional theory</dc:subject>
  <dc:subject>NECI</dc:subject>
  <dc:title>Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC"</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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