An efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped HeN3 clusters. The state of each He atom in a given cluster is described by a set of wave-functions which by extention of the quantum-chemistry notation are caller here “nuclear orbitals”. The FCI treatment is applied to the calculation of binding energies and helium natural orbitals of HeN3Br2(X) complexes. In agreement with our previous calculations using a Hartree-Fock approach [Phys. Rev. Lett.93, 053401 (2004)], in which the HeHe interaction is modified at small distances to account for short-range correlation effects, the lowest-energy states of each multiplet are found to be very close in energy. The natural orbital analysis, in turn, indicates the adequacy of the “nuclear orbital” approach in these systems.

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