Properties computed from the tight-binding Hamiltonian

Based on the electronic structure defined by the implemented xTB Hamiltonians in tblite, a set of properties can be computed.

We feature the following properties:

• atomistic properties based on Mulliken partitioning xtbml

• molecular multipole moments

• Mayer-Wiberg bond orders

• xtbml
  • How to compute properties
    • Geometry-based atomistic properties
    • Extended geometry-based properties
    • Density-based atomistic properties
    • Extended density-based properties
    • Energy-based atomistic properties
    • Extended energy-based properties
    • Orbital-energy-based atomistic properties
    • Extended orbital-energy-based atomistic properties