Accession Number:

AD0412735

Title:

FULL MATRIX LEAST SQUARES AND GENERAL FOURIER PROGRAMS FOR THE CONTROL DATA CORPORATION 1604 (CRYSTALLOGRAPHIC REFINEMENT),

Descriptive Note:

Corporate Author:

PRINCETON UNIV N J FRICK CHEMICAL LAB

Personal Author(s):

Report Date:

1963-06-17

Pagination or Media Count:

1.0

Abstract:

The over-all purpose of this program is speed, versatility, and convenience in the refinement stages of a crystal structure analysis. The least squares feature will refine either the dif ferce Patterson function or the difference electron density function by solving the full ma trix or the diagonal matrix approximation. It will operate on most space groups triclinic through orthorhombic although higher symmetry may be incorporated into an asymmetric unit of orthorhombic or lower symmetry. For convenience, the refinement aspects of the program are com plimented by the automatic, in-memory availabili ty of bond distances and angles, ellipsoids of vibration, and directly contourable Fourier and difference Fourier maps. In addition, various functions indicating the degrees of refinement are calculated. Author

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE