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This file contains the R-code used in the study. |
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This file contains the original data used for the study. |
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This file contains a detailed description of the replication data. |
Mar 9, 2017 - UiT The Arctic University of Norway
Jensen, 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, V3
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 G... |
Mar 9, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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Mar 9, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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Mar 9, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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MD5: 3366615757465ca5df7f43e7f637cf5e
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Mar 9, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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MD5: c20ba5a870db66b393107a5b7c69d434
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Mar 9, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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MD5: 88a0c12e8d86f87a954e173318d38291
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Feb 27, 2017 -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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MD5: e32872dfc21707e26ca366c071850ea2
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