- 1A: The reaction coordinate and the potential energy
surface

The common one-dimensional plot, the two-dimensional surface, and the 3N-6 PES. - 1B: Normal coordinates, first and second derivatives of the energy with respect to the (cartesian) coordinates; vibrations.
- 1C: Internal coordinates, bonds. angles and torsions as coordinates.
- 1D: Applying symmetry and dummy atoms in MOPAC input
files, how dummy atoms and symmetry
rules can greatly simplify the construction of z-matrices.

- 1E: Creating MOPAC input files,
either from scratch or from within a modelling program.

- 1F: Creating Gamess input files from MOPAC output.

This is the first chapter: Types of coordinates, z-matrices, input files

Next chapter How to locate a Transition State.