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

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.

Files (8.1 GB)
Name Size
CP2K_correlated.tar.gz
md5:00fe996992caaf5cdce0f334e3849731 		222.7 MB Download
FCIDUMP.tar.gz
md5:84c6d12c8e61c32688a744bf147c913e 		7.9 GB Download
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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
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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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