In June 1998, I wrote the source code for a Fortran program for the empirical calculation of the dipolar splittings expected in the high-field NMR spectrum of an arbitrary organic structure in solution. Input structures may be complete molecules, fragments of molecules, complexes, ions, etc. The program is available to you, if you would like to try it. It may be down-loaded from the links below. Just click on the links you want, and use your browser's "save as" command to save to a file.
Good Luck! If you have trouble, comments, criticisms, or questions, please email them to me at ab6d@andrew.cmu.edu. Thanks.
Update, August 2000: I found an error in the code which affects calculations for structures containing the porphyrin skeleton. The code has been corrected in the "epmod.f" fortran source file available below.
This sample input file for benzene gives this output file.
This sample input file for dinitrobenzene gives this output file.
This sample input file for p-nitrophenol gives this output file.
This sample input file for a fragment of a beta sheet gives this output file.