Use of the IBM Electronic Data Processing Machine for Quantum Mechanical Calculations. Ⅲ. Coulomb, Hybrid and Mono-Nuclear Integ

摘要

A program is described for reducing three of the 2-electron quantum mechanical integrals from 6-dimensional integrals to sums of a small number of 2-dimensional integrals. By means of a specially written subroutine which will carry out n multiple quadra¬-tures simultaneously, all terms of the sums are computed at the same time. The advantage of numerical quadrature is that it is only necessary to provide the program with the quantum numbers, the inter-nuclear distance and the effective nuclear charges and the machine does all the rest of the bookkeeping. At the present stage the program takes too much machine time but the program will be of value for occasional checks of other methods. Results obtained compare favorably with values from the literature or values computed analytically.