Parameter Specification

This section contains the detailed specification of all contributions entering the tight-binding Hamiltonian. Additionally, the format to construct the Hamiltonian is described for writing parameter files. A list of built-in methods is available as well.

• Built-in methods
• Hamiltonian Specification
  • Basis set definition
    • Spherical harmonics ordering
  • Potential definition
  • Overlap integrals
    • Atomic partial charges
  • Dipole moment integrals
    • Cumulative dipole moments
  • Quadrupole moment integrals
    • Cumulative quadrupole moments
  • Literature
• Repulsive contributions
  • Effective coulombic repulsion
• Electrostatic interactions
  • Second order
    • Isotropic electrostatics
      • Klopman–Ohno kernel
      • γ-functional kernel
    • Anisotropic electrostatics
  • Third order
• London dispersion interactions
  • D3 dispersion model
  • D4 dispersion model
  • Literature
• Solvation
  • ALPB solvation model
  • GBSA solvation model
  • CPCM solvation model
  • Solution state correction
  • Literature
• Parameter file
  • TOML quickstart
  • Meta section
  • Hamiltonian section
  • Dispersion section
  • Repulsion section
  • Halogen section
  • Charge section
    • Klopman–Ohno electrostatic
    • DFTB γ-functional electrostatic
  • Thirdorder section
  • Multipole section
  • Element records