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This tutorial demonstrates how "compute Hamiltonian" via interfacing with external quantum-chemistry codes

To run the tutorial, you will need

  • tutorial.ipynb - the tutorial file

  • dftb_input_template.hsd - a template file for the DFTB+ related calculations

  • halorg-0-1 (not privided here) - the Slater-Koster files for halogen-organics, need to download it from the DFTB.org website