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August 22, 2024Open Access

Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections

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DMDávid MesterBudapest University of Technology and EconomicsPNPéter R. NagyBudapest University of Technology and EconomicsMKMihály KállayBudapest University of Technology and Economics

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Mester et al. (2024) studied this question.

synapsesocial.com/papers/68e5b5fab6db64358754ed54https://doi.org/10.26434/chemrxiv-2024-rk909
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Also Consider

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  1. 1Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections2024 · 14 citations
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  3. 3Double-hybrid density-functional theory with density-based basis-set correction2025 · 1 citations
  4. 4Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples2026 · 2 citations
  5. 5Evaluation of the coupled-cluster correction term, δCCSD(T)MP2, calculated using small valence basis sets2026