Use of MOPAC as an Educational tool

Although MOPAC is designed first and foremost as a research tool, a secondary, and still important, objective is that it should be suitable for educational purposes. In order to satisfy the demands of an educational tool, both the program and the Manual includes material which I hope will be of use to students.

The following list, while not exhaustive, illustrates the types of topic which MOPAC can be used for:

Semiempirical Theory
Hamiltonian matrices. One and two electron integrals. Semiempirical methods. Secular determinants. Diagonalization. Eigenvectors. Eigenvalues. Orthonormalization. Density matrices. Electronic energy. ΔHf. See Semiempirical Theory.

Symmetry theory
Point-groups. Irreducible representations. Normal modes. Electronic states. Symmetry products. Space groups. Little groups. Complex characters.

Electronic States
Space and spin quantization. Brillouin's theorem. Configuration interaction. Shift operators. Spin operators. Franck-Condon principle. Fluorescence. Red-shift. Pauli principle.

Normal Coordinates
Infra-red active modes. Reduced masses.

Time-dependent phenomena
Various time-dependent phenomena can be modeled.  These Dynamic Reaction Coordinates include following a normal coordinate vibration, modeling a chemical reaction path, and running dynamics trajectories.  A time-independent mass-weighted path knows as the Intrinsic Reaction Coordinate can be generated for reactions.