Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals

2026/07/20 by Narayanan Puthillathu, Montgomery Gray, John M. Herbert · 1 voice
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Synthesis and Properties of Aromatic Compounds

paper · doi:10.26434/chemrxiv.15005476/v2

crossref issued 2026/07/20 · crossref published 2026/07/20 · openalex publication_date 2026/07/20 · crossref created 2026/07/20 · crossref deposited 2026/07/20 · crossref indexed 2026/07/20 · openalex created_date 2026/07/21 · openalex updated_date 2026/07/21

Discussions

• SAPT vs. EDA: How do they compare, and could they find some common ground? Check out this new preprint for a side-by-side comparison of Q-Chem’s two popular energy decomposition analysis schemes: doi. [bsky, 1 points, 0 comments]

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