Convergence of the perturbation theory expansion for spin-spin coupling constants

The convergence of the full perturbation theory expansion for the Fermi contact term in the spin-spin coupling constant of hydrogen fluoride has been studied. By examining the contribution of higher virtual states as the basis set is expanded to 18 atomic orbitals, it is shown that at this level of approximation the expansion does not converge. The need to also establish convergence before accepting values calculated from configuration interaction wavefunctions is discussed.The Puerto Rico Nuclear Center is operated by the University of Puerto Rico for the United States Atomic Energy Commission under Contract No. AT(40-1)-1833.