Table 3. Number of Spin-Adapted Roots Optimized for Each Spin S and Corresponding LS Terms.
atom | number of roots | LS terms |
---|---|---|
53Cr | 1 (S = 3), 6 (S = 2) | 7S, 5D, 5S |
95 Mo | 1 (S = 3), 6 (S = 2) | 7S, 5D, 5S |
183W | 1 (S = 3), 5 (S = 2), 3 (S = 1) | 7S, 5D, 3P |
57Fe | 12 (S = 2) | 5D, 5F |
101Ru | 7 (S = 2), 7 (S = 1) | 5F, 3F |
189Os | 12 (S = 2), 10 (S = 1) | 5D, 5F, 3P, 3F |