A Set of Computing Programs Supporting the Selected Electron Shell Method

摘要

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)