Feature List

Model Hamiltonians

Structure and Reactivity

  • Geometry optimization, transition state search, linear transit, PES-scan, molecular dynamics via AMS. See the AMS Manual for details.

  • Formation energy with respect to isolated atoms (which are computed with a fully numerical Herman-Skillman type subprogram)

Spectroscopy and Properties

  • Normal modes, phonon dispersion curves (and related thermodynamic properties) and elastic tensor via AMS See the AMS Manual for details.

  • Frequency-dependent dielectric function of systems periodic in one, two and three dimensions in the Time-dependent Current-DFT (TD-CDFT) formalism

  • ESR and EPR (electron paramagnetic resonance) and EFG (Nuclear Quadrupole Interaction)

  • Form factors (X-ray structures)

  • NMR shielding tensor

Charge transport