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We study the iron dimer by using an accurate ansatz for quantum chemicalcalculations based on a simple variational wave function, defined by a singlegeminal expanded in molecular orbitals and combined with a real spacecorrelation factor. By means of this approach we predict that, contrary toprevious expectations, the neutral ground state is $^7 \Delta$ while the groundstate of the anion is $^8 \Sigma_g^-$, hence explaining in a simple way a longstanding controversy in the interpretation of the experiments. Moreover, wecharacterize consistently the states seen in the photoemission spectroscopy byLeopold \emph{et al.}. It is shown that the non-dynamical correlations includedin the geminal expansion are relevant to correctly reproduce the energyordering of the low-lying spin states.

A consistent description of the iron dimer spectrum with a correlated single-determinant wave function