# Feature List¶

## 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