Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol −1 accuracy via cost-effective hybrid-post-CBS extrapolation

Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00357G, PaperA. J. C. Varandas Sub-kJ mol−1 MUDs attainable for absolute correlation energies, reduce typically by one further order of magnitude for break-up ones. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 13, 2021 Category: Chemistry Authors: A. J. C. Varandas Source Type: research