Accession Number : AD0683739

Title :   A SET OF COMPUTING PROGRAMS SUPPORTING THE SELECTED ELECTRON SHELL METHOD,

Corporate Author : SOUTHERN ILLINOIS UNIV CARBONDALE MATERIALS SCIENCE LAB

Personal Author(s) : Canut-Amoros,Marisa ; Casper,Thomas Q. ; Walters,Craig

Report Date : NOV 1968

Pagination or Media Count : 149

Abstract : The SES (Selected Electron Shell) method could not be used as a practical method without proper implementation by computing programs. A considerable effort was devoted, therefore, to this end. The special report was produced that describes in detail the following programs and their results: LNPLT - Semilogarithmic plot of x-ray scattering or structure factors; RVPUN - HKL structure factor data cards with reciprocal vector; GSFPLT - Gaussian scattering factor plot; TFCNV - Temperature factor and Gaussian conversion; CONVU - Electron density functions by convolution; DIFTAP - Difference tape; PFPLT - Peak function plot; and ADDATA - Structure factor data tape; that are used in the elaborate sequence of operations needed for the SES method. (Author)

Descriptors :   (*CRYSTAL STRUCTURE, COMPUTER PROGRAMS), (*ATOMIC ORBITALS, COMPUTER PROGRAMS), MATHEMATICAL MODELS, ELECTRON DENSITY, X RAY DIFFRACTION

Subject Categories : Computer Programming and Software
      Crystallography

Distribution Statement : APPROVED FOR PUBLIC RELEASE