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| forum:data:2024:unexpected_mixed_singlet_and_triplet_states [2024/12/04 23:34] – Maurits W. Haverkort | forum:data:2024:unexpected_mixed_singlet_and_triplet_states [2024/12/04 23:34] (current) – Maurits W. Haverkort | ||
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| Running this code produces the following output: | Running this code produces the following output: | ||
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| ==== written by Maurits W. Haverkort, | ==== written by Maurits W. Haverkort, | ||
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| The Hamiltonian setup is a system with only a single *d* electron, and one hole in either the *s* or *p* level. When there is a hole in the *s* orbital there are 20 eigenstate (2x10) with 15 of them being triplet states and 5 of them being singlet states at a slightly different energy (G2sd = 0.05 eV). This is the expected behavior. | The Hamiltonian setup is a system with only a single *d* electron, and one hole in either the *s* or *p* level. When there is a hole in the *s* orbital there are 20 eigenstate (2x10) with 15 of them being triplet states and 5 of them being singlet states at a slightly different energy (G2sd = 0.05 eV). This is the expected behavior. | ||
