Functionality

• Automatic geometry optimization
• Formation energy with respect to isolated atoms that are computed with a fully numerical
  Herman-Skillman type subprogram
• A choice of density functionals, including LDA (Local Density Approximation) and
  GGA (Generalized Gradient Approximation) formulas
• Time-dependent DFT for calculation of frequency-dependent dielectric functions of systems
  periodic in one or three dimensions.
• The ZORA method for scalar relativistic effects is available (also for the TDDFT option).
  Spin-orbit coupling can be taken into account.
• Dynamics have not yet been implemented.