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. 2023 May 22;19(20):6933–6991. doi: 10.1021/acs.jctc.3c00182

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© 2023 The Authors. Published by American Chemical Society

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Potential energy surfaces of the branching space of PSB-3 computed using different quasidegenerate variants of CASPT2. Note that the origin of the plots corresponds to the SA-CASSCF CI geometry.