The Use of Punched Cards in Molecular Structure Determinations. I. Crystal Structure Calculations

Creators: Shaffer, P. A., Jr.; Schomaker, Verner; Pauling, Linus

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Abstract

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.

Additional Information

© 1946 American Institute of Physics. Received July 22, 1946. Contribution No. 1019 from Gates and Crellin Laboratories. We wish to express our gratitude to the International Business Machines Corporation, which has made available the machines for this work, and to the Committee on Scientific Aids to Learning, which made the California Institute of Technology a grant for the preparation of sets of punched cards and for incidental expenses. We are also grateful to Dr. W. J. Eckert for suggesting the use of the IBM machines, and to Mr. A. A. Burgoyne, Jr., of the Los Angeles Office of the IBM Corporation, Dr. A. J. Stosick, Dr. H. Levy, Dr. S. Weinbaum, and Dr. J. H. Sturdivant for their assistance in the development of the methods which have been described.

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