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DFTB parametrizations

Various parameterization sets for the Density Functional Tight Binding (DFTB) method
README.rst

DFTB parametrizations

This repository contains various parameter sets, which can be used when doing DFTB calculations.

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  1. 3ob 3ob Public

    DFTB parameter set for calculating biological and organic molecules using the DFTB3 model

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  2. .github .github Public

    dftbparam organization repository

  3. matsci matsci Public

    DFTB parameter set providing a collection of some sets used for various problems in materials science

  4. mio mio Public

    DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.

  5. ob2 ob2 Public

    DFTB parameter set providing long range corrected parameterization for biological and organic molecules

  6. pbc pbc Public

    DFTB parameter set for calculating solids and surfaces in the self-consistent charges (SCC) model

Repositories

Showing 10 of 24 repositories
  • znorg Public

    DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules

    dftbparams/znorg’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • trans3d Public

    DFTB parameter set for calculating transition metal elements in biological systems

    dftbparams/trans3d’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • tiorg Public

    DFTB parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules

    dftbparams/tiorg’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • siband Public

    DFTB parameter set providing electronic parameters for accurate silicon and silicon dioxide band structures

    dftbparams/siband’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • rare Public

    DFTB parameter set for calculating rare earths with LDA+U

    dftbparams/rare’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • ob2 Public

    DFTB parameter set providing long range corrected parameterization for biological and organic molecules

    dftbparams/ob2’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • miomod-nh Public

    DFTB parameter set providing modified N-H parameters for mio (for better N-H binding energies)

    dftbparams/miomod-nh’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • miomod-hh Public

    DFTB parameter set providing modified H-H parameters for mio (for H2)

    dftbparams/miomod-hh’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • mio Public

    DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.

    dftbparams/mio’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
  • matsci Public

    DFTB parameter set providing a collection of some sets used for various problems in materials science

    dftbparams/matsci’s past year of commit activity
    0 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
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