This program has been created to allow Huckel Molecular Orbital calculations to be preformed easily on the Macintosh computer. The program is interactive and simply requires that the structure of the target molecule be drawn using the mouse and a palette of heteroatoms and ring structures. The program is capable of preforming calculations on structures containing up to 100 atoms and contains the necessary parameters to automatically support calculations containing the following heteroatoms: B,N,O,F,S,P,Cl, and Si [ Van-Catlegde, J. Org. Chem., 1980,45,4801.]. The option of using alternate parameter sets is provided for. The program automatically constructs the secular determinant from the supplied structure and computes the eigenvectors and eigenvalues by the Jacobi diagonalisation method [Kirby E.C., Computers and Chem., 1983,7,87]. The output of the program can be displayed in both graphic and tabular form and includes the following items:
Empirical formula, number of atoms, number or π electrons, secular determinant, eigenvalues, energy level diagram,total energy, delocalization energy, delocalization energy per π electron, eigenvectors, eigenvector diagrams, charge densities, total charge, electron density - bond order matrix, electrophilic superdelocalizabilities, radical superdelocalizabilities, nucleophilic superdelocalizabilities, and free valences.
