Elsevier, Chemical Physics Letters, 4(295), p. 380-388, 1998
DOI: 10.1016/s0009-2614(98)00986-5
American Institute of Physics, The Journal of Chemical Physics, 9(111), p. 3837
DOI: 10.1063/1.479687
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Ten low-lying electronic states of Fe(II)-porphine, the , , , , , , , , and states, are studied with multireference Møller–Plesset perturbation theory with complete active space self-consistent field (CASSCF) reference functions. Triplet and singlet states are significantly multiconfigurational in character. The ten low-lying states are computed to be within a 2 eV span and the state is predicted to be the lowest. At the CASSCF level, all the quintet states are lower in energy than the triplets. This tendency is reversed, except for the state, after perturbation theory is applied. Among controversial candidates for the triplet ground state, the state is computed to be more stable, by 0.18∼0.23 eV, than the and states.