The Use of Punched Cards in Molecular Structure Determinations I. Crystal Structure Calculations
P. A. Shaffer, Verner Schomaker, Linus Carl Pauling · The Journal of Chemical Physics · 1946
The application of punched cards and electrical accounting machines (of the International Business Machines Corporation) to crystal structure calculations is described. The machines may be used to evaluate Fourier series with greater accuracy, greater speed, and greater density of calculated points than is possible by the methods used heretofore. A method for the punched-card calculation of structure factors is also set forth, and the use of the machines for the reduction of observational equations to normal equations in least squares is discussed.