GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK

Dataset

DOI

Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure codes: MRChem using multiwavelet basis sets; FHI-aims using numeric atom-centered orbitals; NWChem using Gaussian-type atomic orbitals; ELK using full-potential augmented plane wave basis sets.

Identifier
DOI	https://doi.org/10.18710/0EM0EL
Metadata Access	https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/0EM0EL

Provenance
Creator	Jensen, Stig Rune ; Saha, Santanu; Flores-Livas, José Abdenago; Huhn, William ; Blum, Volker ; Goedecker, Stefan; Frediani, Luca (ORCID: 0000-0003-0807-682X)
Publisher	DataverseNO
Contributor	Jensen, Stig Rune; UiT The Arctic University of Norway
Publication Year	2017
Rights	CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess	true
Contact	Jensen, Stig Rune (UiT The Arctic University of Norway)

Representation
Resource Type	Dataset
Format	application/pdf; text/plain
Size	195691; 82869; 9896; 12269; 104384; 99690; 106522; 17934; 139393; 131585; 147558; 987
Version	3.1
Discipline	Chemistry; Natural Sciences; Physics