Abstract
The unrestricted Hartree-Fock method is important for discussing several effects, including the spin density produced in the core of an atom by exchange with an unfilled valence electron shell. The method allows electrons withα andβ spins to have slightly different orbitals due to the differing exchange interaction, but ignores the fact that this automatically results in gaining also some in-out correlation energy. The validity of the method must therefore be questioned, since correlation is in general the larger effect. It is shown that in atomic calculations the method gives results which are in fact correct to a good order of approximation. However, the interplay of spin polarisation and correlation is such that in some molecular or other systems the method would fail.
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