AN OBJECT-ORIENTED APPROACH TO THE CALCULATION OF THE INVERSE KINETIC-ENERGY MATRIX

A novel approach to the calculation of the elements of the kinetic ene rgy matrix G is presented. In the proposed method the matrix elements are calculated directly in the internal coordinate space, without dete rmination of the intermediate B matrix, using the analytical expressio ns given by Decius. The C+ + program exploits a new method for the rep resentation the geometry and constitution of chemical structures, whic h enables both molecular topology manipulation and geometry calculatio n. Starting with the set of internal coordinates, all possible types o f the G matrix elements are found for the molecule in an automatic sea rch and subsequently evaluated. The method is exemplified by calculati on on the water and cyclopentanone molecules.