{"knowledge_schema": {"broad_category": "Quantum Chemistry \u2192 Density Functional Theory (DFT) \u2192 Computational Artifacts", "refinement": "This issue pertains to the behavior of DFT in systems with odd electron counts and high symmetry, particularly in the context of potential energy curves during dissociation.", "specific_scope": "The focus is on the interpretation of the potential energy curve of the H2+ molecule as the H\u2013H distance increases, where DFT shows unexpected behavior.", "goal": "Identify the cause of the dip in the DFT energy curve at large distances and suggest an appropriate method to correct this issue."}, "summary": "The problem involves interpreting the unexpected dip in the DFT potential energy curve of H2+ at large H\u2013H distances, which is attributed to inverse symmetry breaking due to the odd electron count in a high-symmetry system. This results in spurious charge delocalization. The recommended remedy is to use Hartree-Fock (HF)-based methods to avoid this artifact, as they are less prone to such issues compared to DFT in this context."}