HMO Version 1.1: A Hückel molecular orbital program for the Macintosh

Abstract

HMO version 1.1 performs Hückel molecular orbital calculations on the Macintosh computer for structures containing up to 100 atoms. The program is interactive and simply requires that the structure of the target molecule be drawn and the number of π electrons be specified. The program automatically constructs the secular determinant from the supplied structure and computes the eigenvectors and eigenvalues by the Jacobi diagonalisation method. The program can accommodate various heteroatoms in the calculation. The output of the program can be displayed in graphic and tabular form. The executable program is included on disk.