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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section08


311. ESRJOB, ESRCALC: Two Programs for the Exact Analysis of Isotropic Electron Spin Resonance Spectra

by K. F. Preston and J. R. Morton, Division of Chemistry, National Research Council of Canada, Ottawa, Ontario, Canada

ESRJOB is a simple program for handling the hyperfine structure in an ESR spectrum for a single nucleus or a group of equivalent nuclei. This program calculates ESR parameters (g-value, hyperfine interaction) exactly.

ESRCALC is a more sophisticated routine for handling the hyperfine interactions of several different nuclei.

These programs operate in a terminal-access (on-line) environment. They originally operated on an IBM 360/67 under TSS, but should operate either on-line or in batch mode.

FORTRAN IV (IBM 360/70) Lines of Code: 219 Recommended Citation: K. F. Preston and J. R. Morton, QCPE 11, 311 (1976).


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