An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose?

J Chem Theory Comput · 2025 · PMC11948328 · PMID 40129253

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quite significantno p-value reported

However, for finite systems, the size extensivity error is quite significant.

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