one bond coupling constants



 Hi,
 	A collaborator of ours asked if it is possible to
 calculate 1J(PH), i.e. an NMR one bond coupling constant,
 from a standard Hartree-Fock calc (accuracy is another issue).
 Since I did not know, I thought I would put this out on the
 net.  If anyone has any software/idea abut how to do this, it
 would be greatly appreciated.
 	Any empirical schemes for estimating such a parameter
 (e.g., a correlation with 1J and the PH strecthing frequency, Mulliken bond
 overlap population, bond length, etc.) would also be welcome, if not
 more so.
 Tom
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 Thomas R. Cundari                          Address until the end of August
 Asst. Professor of Chemistry               Tom Cundari
 Computational Inorganic Chemistry Lab      Visiting Scientist
 University of Memphis                      CST-3, C346
 Memphis, TN 38152                          Los Alamos National Lab
 phone: 901-678-2629                        Los Alamos, NM 87545
 fax:   901-678-3447                        phone: 505-665-8014
 e-mail: cundarit - at - memstvx1.memst.edu        fax:   505-665-3688
 http://www.memst.edu/chemistry/umchem.html e-mail: same as
 always
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