GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELKdoi:10.18710/0EM0ELDataverseNO2017-02-153Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José Abdenago; Huhn, William; Blum, Volker; Goedecker, Stefan; Frediani, Luca, 2017, "GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK", https://doi.org/10.18710/0EM0EL, DataverseNO, V3GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELKdoi:10.18710/0EM0ELJensen, Stig RuneSaha, SantanuFlores-Livas, José AbdenagoHuhn, WilliamBlum, VolkerGoedecker, StefanFrediani, LucaUiT The Arctic University of NorwayDataverseNOUiT The Arctic University of NorwayJensen, Stig RuneJensen, Stig Rune2017-02-01ChemistryPhysicsMultiwaveletsGaussian-type orbitalsNumeric atom-centered orbitalsAPW+loDensity Functional TheoryAccurate energiesHighly 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.<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>computational_details.pdfapplication/pdfgeometries.txttext/plainLDA_atomic_energies.txttext/plainPBE0_atomic_energies.txttext/plainPBE0_atomization_energies.txttext/plainPBE0_dipole_moments.txttext/plainPBE0_molecular_energies.txttext/plainPBE_atomic_energies.txttext/plainPBE_atomization_energies.txttext/plainPBE_dipole_moments.txttext/plainPBE_molecular_energies.txttext/plainREADME.txttext/plain