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. 2022 Mar 17;126(12):2050–2060. doi: 10.1021/acs.jpca.2c01338

Figure 1.

Figure 1

Block-diagonal structure of the Ŝ2 matrix in the SD basis of an (8,6) active space with Sz = 0, corresponding to a minimum active space for the singlet state of oxygen. White denotes zero, while blue denotes ±1 entries. The diagonal is omitted.