{"knowledge_schema": {"broad_category": "Chemistry \u2192 Quantum Chemistry \u2192 Density Functional Theory (DFT)", "refinement": "This problem pertains to the challenges faced in quantum chemical calculations, particularly with high-symmetry molecules that possess an odd charge.", "specific_scope": "The focus is on understanding the effects of symmetry and charge on the accuracy of DFT calculations for molecular systems.", "goal": "Identify the cause of energy underestimation in DFT calculations for a high-symmetry molecule with an odd charge."}, "summary": "In quantum chemical calculations using DFT, particularly for high-symmetry molecules with an odd charge, one common issue is the phenomenon of inverse symmetry breaking due to charge separation. This can lead to significant underestimation of the calculated energy. Understanding the relationship between symmetry, charge distribution, and computational methods is crucial for accurate modeling in quantum chemistry."}