10.18710/0EM0EL
Jensen, Stig Rune0000-0002-2175-5723(UiT The Arctic University of Norway)Saha, Santanu(University of Basel)Flores-Livas, José Abdenago(University of Basel)Huhn, William0000-0002-8815-4594(Duke University)Blum, Volker0000-0001-8660-7230(Duke University)Goedecker, Stefan(University of Basel)Frediani, Luca0000-0003-0807-682X(UiT The Arctic University of Norway)
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
DataverseNO
2017
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.
Jensen, Stig Rune(UiT The Arctic University of Norway)UiT The Arctic University of Norway