EPR-NMR is written using the programming language FORTRAN-77 (See Appendix 1 of the Manual), and has been implemented and tested on various computer systems. It makes limited use of the extensions to standard FORTRAN-77 available with any of the systems and hence comes with a setup program that selects the correct statements for a given computer. Computations are carried out to FORTRAN DOUBLE PRECISION.

When results from this program are published, acknowledgment should refer to:

“Computer Program EPR-NMR” (Department of Chemistry, University of Saskatchewan, Saskatoon, Canada).

EPR-NMR website: http://www.chem.queensu.ca/eprnmr.

John Weil’s website: http://chm15127.usask.ca.

Inquiries can be made to:

1) Prof. J.A. Weil, Department of Chemistry, 110 Science Place, University of Saskatchewan, Saskatoon, SK, S7N 5C9, Canada;
Telephone 1-(306)-966-4658 or 1-(306)-966-4703; FAX 1-(306)-966-4730;
Electronic mail address john.weil@usask.ca.

2) Dr. K.J. Brown, Dept. of Chemistry, 110 Science Place, University of Saskatchewan, Saskatoon, SK S7N 5C9, Canada;
Telephone 1-(306)-966-1725 (or) 1-(306)-966-7928
Email: brownk@chem4823.usask.ca.

3) Prof. M.J. Mombourquette, Department of Chemistry, Queen’s University,
Kingston, ON, K7L 3N6, Canada
Telephone 1-(613)-533-2612; FAX 1-(613)-533-6669
Email: michaelm@chem.queensu.ca.

This program was written primarily to achieve complete generality and flexibility in handling magnetic resonance spectra of single crystals and powders, but spectra of low-viscosity liquids can easily be dealt with. Treatment of gas-phase molecules requires inclusion of spin-rotation coupling, which is not included herein. It is equally applicable to EPR and NMR spectroscopy.

We believe that, first and foremost, the set of examples we have provided (Table 9.0.1 of the Manual) constitute the key to mastering the use of the program EPR-NMR. They are designed to demonstrate virtually all of the various applications.

The examples will lead you, the reader, to the understanding of the multitude of input commands, via the Index and auxiliary Table 9.0.2. Trial and error will help greatly in building a successful input file. The program is designed to respond with appropriate messages and information if there are incorrect or missing entries.

The details of setting up the input instructions for use of EPR-NMR are provided (in gory detail) in Chapters 5-7.

For those readers who wish to explore the theory concepts underlying the program, we provide Chapter 4, and point to text books dealing with magnetic resonance spectroscopy, as listed (e.g., Ref 1).

The EPR-NMR program / manuals can be downloaded by visiting EPR-NMR at Queen’s University.

EPR-NMR Manual – Master Copy

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