Ab Initio Functionals. DFT for Excited States. Extensions to open-shell systems. Approximate coupled cluster methods and their relatives. Variational and non-variational wave functions.
Energy derivatives as a tool in quantum chemistry with emphasis on geometry optimizations.
Standard methods for minimizations are described as well as transition state optimizations. Finally calculations of vibrational frequencies and reaction paths are briefly discussed. Relativistic theory of many-electron systems. Transformations of the Dirac equation to two-component form. Effective Core Potentials.