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The ‘level-shifting’ technique of Saunders and Hillier is extended so as to allow guaranteed convergence of the restricted Hartree-Fock energy for many commonly found open-shell configurations. The proposed energy minimization scheme is compared with other procedures due to McWeeny, Roothaan and Segal. A test case calculation on the 2Σ+ ground state of boron oxide is described.
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Guest et al. (1974) studied this question.
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