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Part 1: Document Description
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Citation |
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Title: |
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK |
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Identification Number: |
doi:10.18710/0EM0EL |
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Distributor: |
DataverseNO |
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Date of Distribution: |
2017-02-15 |
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Version: |
3 |
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Bibliographic Citation: |
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 |
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Citation |
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Title: |
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK |
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Identification Number: |
doi:10.18710/0EM0EL |
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Authoring Entity: |
Jensen, Stig Rune (UiT The Arctic University of Norway) |
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Saha, Santanu (University of Basel) |
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Flores-Livas, José Abdenago (University of Basel) |
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Huhn, William (Duke University) |
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Blum, Volker (Duke University) |
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Goedecker, Stefan (University of Basel) |
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Frediani, Luca (UiT The Arctic University of Norway) |
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Producer: |
UiT The Arctic University of Norway |
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Distributor: |
DataverseNO |
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Distributor: |
UiT The Arctic University of Norway |
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Access Authority: |
Jensen, Stig Rune |
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Depositor: |
Jensen, Stig Rune |
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Date of Deposit: |
2017-02-01 |
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Holdings Information: |
https://doi.org/10.18710/0EM0EL |
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Study Scope |
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Keywords: |
Chemistry, Physics, Multiwavelets, Gaussian-type orbitals, Numeric atom-centered orbitals, APW+lo, Density Functional Theory, Accurate energies |
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Abstract: |
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. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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computational_details.pdf |
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Notes: |
application/pdf |
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geometries.txt |
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Notes: |
text/plain |
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LDA_atomic_energies.txt |
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Notes: |
text/plain |
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PBE0_atomic_energies.txt |
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Notes: |
text/plain |
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PBE0_atomization_energies.txt |
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Notes: |
text/plain |
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PBE0_dipole_moments.txt |
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Notes: |
text/plain |
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PBE0_molecular_energies.txt |
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Notes: |
text/plain |
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PBE_atomic_energies.txt |
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Notes: |
text/plain |
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PBE_atomization_energies.txt |
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Notes: |
text/plain |
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PBE_dipole_moments.txt |
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Notes: |
text/plain |
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Label: |
PBE_molecular_energies.txt |
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text/plain |
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README.txt |
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text/plain |