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

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 http://dx.doi.org/10.18710/0EM0EL
Related Identifier https://doi.org/10.18710/0EM0EL
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=doi:10.18710/0EM0EL
Provenance
Creator Huhn, William;Frediani, Luca;Goedecker, Stefan;Saha, Santanu;Flores-Livas, José Abdenago;Jensen, Stig Rune;Blum, Volker
Publisher DataverseNO
Publication Year 2018
Contact Jensen, Stig Rune
Representation
Coverage
Discipline Chemistry;Physics