December 20, 2024 Dataset Open Access

Stein, Frederick; Kühne, Thomas Dae-Song

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  "url": "https://rodare.hzdr.de/record/3350", 
  "distribution": [
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      "contentUrl": "https://rodare.hzdr.de/api/files/9664e221-6605-4d92-a760-3127d72d04d7/CP2K_correlated.tar.gz"
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      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/9664e221-6605-4d92-a760-3127d72d04d7/FCIDUMP.tar.gz"
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  "keywords": [
    "FCIDUMP", 
    "correlated methods", 
    "CP2K", 
    "Full configuration interaction", 
    "quantum monte carlo", 
    "density functional theory", 
    "NECI"
  ], 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "description": "<p>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.</p>", 
  "@context": "https://schema.org/", 
  "datePublished": "2024-12-20", 
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "name": "Data to \"Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC\"", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0003-3689-4926", 
      "@type": "Person", 
      "name": "Stein, Frederick"
    }, 
    {
      "@type": "Person", 
      "name": "K\u00fchne, Thomas Dae-Song"
    }
  ], 
  "@type": "Dataset", 
  "version": "1.0", 
  "@id": "https://doi.org/10.14278/rodare.3350", 
  "identifier": "https://doi.org/10.14278/rodare.3350", 
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