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tblite

  • Installation
  • Tutorials
    • Single point calculations
    • Parameter optimization
  • Integrations
    • Usage in xtb
    • Usage in DFTB+
    • Usage in QCxMS
    • Usage in ASE
  • Specification
    • Built-in methods
    • Hamiltonian Specification
    • Repulsive contributions
    • Electrostatic interactions
    • London dispersion interactions
    • Parameter file
  • API
    • Fortran API
      • Full reference
    • C API
    • Python API
  • Repository
  • Suggest edit

Available integrations

Available integrations#

The following packages are currently using or in the process of integrating tblite:

  • Usage in xtb
    • Literature
  • Usage in DFTB+
    • Installing DFTB+ and the tblite library
    • Input structure
    • Literature
  • Usage in QCxMS
    • Literature
  • Usage in ASE
    • ASE calculator
      • TBLite
        • TBLite.calculate()
        • TBLite.default_parameters
        • TBLite.implemented_properties
        • TBLite.reset()
        • TBLite.set()

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Parameter optimization

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Usage in xtb

By Sebastian Ehlert

© Copyright 2021-2022, Sebastian Ehlert.