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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. matsci matsci Public

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

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  3. mio mio Public

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

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  5. .github .github Public

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  6. ob2 ob2 Public

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

Repositories

Showing 10 of 25 repositories
  • perov Public
    dftbparams/perov's past year of commit activity
    0 CC-BY-SA-4.0 3 0 1 Updated Feb 26, 2025
  • 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
    1 CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
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