Examining the Impact of Local Constraint Violations on Energy Computations in DFT.

J Comput Chem · 2025 · PMC11694564 · PMID 39745067

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a negative trendno p-value reported

Surprisingly, the relationship could even be a negative trend, suggesting a counter‐intuitive possibility: increasing violations for certain local constraints (e.g., C3) might be associated with improved total energies.

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