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@dftbparams DFTB parametrizations

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    24 repositories

    • znorg

      Public
      DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • trans3d

      Public
      DFTB parameter set for calculating transition metal elements in biological systems
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • tiorg

      Public
      DFTB parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • siband

      Public
      DFTB parameter set providing electronic parameters for accurate silicon and silicon dioxide band structures
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • rare

      Public
      DFTB parameter set for calculating rare earths with LDA+U
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • ob2

      Public
      DFTB parameter set providing long range corrected parameterization for biological and organic molecules
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • miomod-nh

      Public
      DFTB parameter set providing modified N-H parameters for mio (for better N-H binding energies)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • miomod-hh

      Public
      DFTB parameter set providing modified H-H parameters for mio (for H2)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • mio

      Public
      DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • matsci

      Public
      DFTB parameter set providing a collection of some sets used for various problems in materials science
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • magsil

      Public
      DFTB parameter set for chrisotyle nanotubes
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • hyb

      Public
      DFTB parameter set for organic/inorganic hybrid systems
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • halorg

      Public
      DFTB parameter set for halogens
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • chalc

      Public
      DFTB parameter set for chalcogenide glasses
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • borg

      Public
      DFTB parameter set for boron systems (solids and molecules)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • auorgap

      Public
      DFTB parameter set extending the auorg set with P
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • auorg

      Public
      DFTB parameter set for gold-thiolate compounds
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • 3ob-ophyd

      Public
      DFTB parameter set providing modified O-P for 3ob (improves description of pentavalent phosphorus species)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • 3ob-nhmod

      Public
      DFTB parameter set providing modified N-H for 3ob (improves sp3-N proton affinities)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • 3ob-hhmod

      Public
      DFTB set parameter set providing modified H-H for 3ob (for H2)
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • 3ob-freq

      Public
      DFTB parameter set providing modified 3ob-parameters for vibrational frequencies
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • 3ob

      Public
      DFTB parameter set for calculating biological and organic molecules using the DFTB3 model
      Creative Commons Attribution Share Alike 4.0 International
      •4•2•2•0•Updated Dec 18, 2024Dec 18, 2024

    • pbc

      Public
      DFTB parameter set for calculating solids and surfaces in the self-consistent charges (SCC) model
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • .github

      Public
      dftbparam organization repository
      0•0•0•0•Updated May 5, 2022May 5, 2022