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

DOI

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.

Identifier
DOI https://doi.org/10.14278/rodare.3350
Related Identifier IsIdenticalTo https://www.hzdr.de/publications/Publ-40321
Related Identifier IsReferencedBy https://www.hzdr.de/publications/Publ-40343
Related Identifier IsPartOf https://doi.org/10.14278/rodare.3349
Related Identifier IsPartOf https://rodare.hzdr.de/communities/crc1415
Related Identifier IsPartOf https://rodare.hzdr.de/communities/matter
Related Identifier IsPartOf https://rodare.hzdr.de/communities/rodare
Metadata Access https://rodare.hzdr.de/oai2d?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:rodare.hzdr.de:3350
Provenance
Creator Stein, Frederick ORCID logo; Kühne, Thomas Dae-Song
Publisher Rodare
Publication Year 2024
Rights Creative Commons Attribution 4.0 International; Open Access; https://creativecommons.org/licenses/by/4.0/legalcode; info:eu-repo/semantics/openAccess
OpenAccess true
Contact https://rodare.hzdr.de/support
Representation
Language English
Resource Type Dataset
Version 1.0
Discipline Life Sciences; Natural Sciences; Engineering Sciences