A density functional method for the calculation of spin-spin coupling
constants has been developed and applied to a large set of molecules.
The results for the Fermi contact contribution are strongly dependent
on the exchange-correlation functional. The results for proton-proton,
carbon-proton, and carbon-carbon coupling constants are in good agree
ment with experiment but the agreement worsens from N to F. Improved r
esults for the Fermi contact contribution will require new functionals
. Nevertheless, even at the current stage, the new method represents a
powerful tool for the calculation of coupling constants in large orga
nic and biological molecules.