H-MPol: Higher-rank Moments and POLarizabilities

Moment and polarizability tensors serve as compressed representations of the electron density distribution within a molecule. Leveraging these parameters enables the recreation of the potential energy landscape akin to that generated by the actual electron density distribution. Consequently, the utilization of moment and polarizability tensors facilitates the efficient modeling of molecular interactions. The interaction of molecules with external fields/perturbations have been modelled as the interaction of the external field with the moments and polarizabilities of the molecules. The HMPol code was designed to simplify the calculation of higher order moments and polarizabilities. The code is capable of calculating:

• Moments:

  • Dipole
  • Quadrupole
  • Octopole
  • Hexadecapole

• Polarizabilites:

  • dipole-dipole
  • dipole-quadrupole
  • quadrupole-quadrupole