SEXIE — a microcomputer program for the calculation of coordination shells and geometrics

Published: 1 January 1992| Version 1 | DOI: 10.17632/5sxvpcbtwh.1
Bernhard Rupp, Bryan Smith, Joe Wong


Abstract We present an easy to use FORTRAN microcomputer program designed to specifically satisfy the needs of the X-ray absorption spectroscopist by providing the shell-by-shell atomic arrangement around a central atom in a form suitable for EXAFS data interpretation. It is easily portable and can be used on PC and Digital Equipment VAX. Title of program: SEXIE Catalogue Id: ACBV_v1_0 Nature of problem Calculation of coordination shells and geometries around a central atom in a crystal structure and presentation in a form suitable for EXAFS data interpretation. Versions of this program held in the CPC repository in Mendeley Data ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8 ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics