Dataset Open Access

Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC"

Stein, Frederick; Kühne, Thomas Dae-Song

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{
  "publisher": "Rodare", 
  "author": [
    {
      "family": "Stein, Frederick"
    }, 
    {
      "family": "K\u00fchne, Thomas Dae-Song"
    }
  ], 
  "version": "1.0", 
  "title": "Data to \"Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC\"", 
  "language": "eng", 
  "DOI": "10.14278/rodare.3350", 
  "abstract": "<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>", 
  "issued": {
    "date-parts": [
      [
        2024, 
        12, 
        20
      ]
    ]
  }, 
  "id": "3350", 
  "type": "dataset"
}
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Publication date:
December 20, 2024
DOI:
10.14278/rodare.3350

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10.14278/rodare.3350

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Keyword(s):
FCIDUMP correlated methods CP2K Full configuration interaction quantum monte carlo density functional theory NECI
Related identifiers:
Identical to:
https://www.hzdr.de/publications/Publ-40321
Referenced by:
https://www.hzdr.de/publications/Publ-40343
Communities:
License (for files):
Creative Commons Attribution 4.0 International

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Version 1.0 10.14278/rodare.3350 Dec 20, 2024
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