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The MRD-CI program works with the largest Abelian subgroup of the true point group, which in the case of (Formula presented) is (Formula presented) Both (Formula presented) and (Formula presented) electronic states transform according to the (Formula presented) irreducible representation of (Formula presented) The correct assignment (Formula presented) state is made by inspection of the eigenvectors of the CI diagonalization
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The MRD-CI program works with the largest Abelian subgroup of the true point group, which in the case of (Formula presented) is (Formula presented) Both (Formula presented) and (Formula presented) electronic states transform according to the (Formula presented) irreducible representation of (Formula presented) The correct assignment (Formula presented) state is made by inspection of the eigenvectors of the CI diagonalization.
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