The SAC–CI (symmetry‐adapted cluster–configuration interaction) method is extended to high‐spin multiplicity and applied to the quartet, quintet, sixtet, and septet states of N2, N2+, OH, and m‐phenylenebis(methylene) (m‐PBM) molecules. The results show good agreement with those of the full‐CI reference calculations, though the dimensions of the calculations are much smaller than those of the full‐CI method. The smallness of the calculational efforts and the excellent agreement with the full‐CI results assure that the SAC–CI method is useful and accurate not only for singlet, doublet, and triplet states but also for high‐spin multiplet states.
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Research Article| May 01 1993
Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity
Hiroshi Nakatsuji, Masahiro Ehara; Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity. J. Chem. Phys. 1 May 1993; 98 (9): 7179–7184. https://doi.org/10.1063/1.464709
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