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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
Public API documentation
Public API documentation
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Fortran API
Full reference
Handling of geometries and structure
Error handling
Calculation context
High-level interface
C API
Main header
Version query
Macro definitions
Error handler
Context handler
Molecular structure data
Calculator instance
Interaction container
Result container
Parametrization records
Table data structure
Python API
Library interface
Structure
Calculator
Result