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
- Various Atomic charges, including Mulliken, Hirshfeld, CM5 and Voronoi
- Mulliken populations for basis functions, overlap populations between atoms or between basis functions
- Densities-of-States: DOS, PDOS and OPWDOS/COOP (see also: Band Structure and COOP tutorial)
- Local Densities-of-States LDOS (STM images)
- 3D filed plotting of various properties, such as orbitals (Bloch-waves), deformation densities, Coulomb potentials, ...
- Band Structure plot along edges of the Brillouin zone
- Fragment orbitals and a Mulliken type population analysis in terms of the fragment orbitals
- Quantum Theory of Atoms In Molecules (QT-AIM, aka Bader Analysis). Atomic charges and critical points
- Electron Localization Function (ELF)
- Fragment based Periodic Energy Decomposition Analysis (PEDA)
- PEDA combined with Natural Orbitals for Chemical Valency (NOCV) to decompose the orbital relaxation (PEDA-NOCV)