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tblite
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Installation
Tutorials
Single point calculations
Running Calculations from Python
Geometry optimizations in Python
Parameter optimization
Running
tblite
in parallel
Properties
xtbml
Geometry-based atomistic properties
Density-based atomistic properties
Energy-based atomistic properties
Orbital-energy-based atomistic properties
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
Solvation
Parameter file
API
Fortran API
Full reference
C API
Python API
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