Feature List
************


Model Hamiltonians
==================

* XC energy functionals and potentials

  * LDA, GGA, meta-GGA, Model potentials

  * Range-separated Hybrids

  * GGA+U (Hubbard)

  * LibXC library

  * Grimme dispersion corrections

* Relativistic effects: ZORA and spin-orbit coupling (including non-
  collinear magnetization)

* COSMO solvation model

* Homogeneous electric and magnetic fields


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
================

* Non-Equilibrium Green's Function (NEGF) for calculating transmission
  function and current

* Effective mass for electrons and holes mobility


Analysis
========

* 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

* Fermi surface: (view with amsbands)

* 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)
