General aspects

General aspects#

This section deals with general aspects of concern for explorations of potential energy surfaces.

  • Choice of coordinates contains an introduction to various types of molecular coordinates, from Cartesian coordinates to different internal coordinates.

  • Molecular symmetry contains an introduction to molecular symmetry operations and point symmetry groups.

  • Transition-state theory introduces the basic ideas related to transitions states and their role in chemical reactions, as well as the steps required to identify a transition state on the global potential energy surface.

  • Optimization methods illustrates the basic algorithms for performing structure optimizations and how they compare to each other.