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However, for NO, CH2(triplet), NO2, Li Minichem gives right MO energies, total UHF energy and spin contamination. It seems that this bug occurs for systems with degenerate MOs.
However, for NO, CH2(triplet), NO2, Li Minichem gives right MO energies, total UHF energy and spin contamination. It seems that this bug occurs for systems with degenerate MOs.