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• W3190301012 abstract "A number of approaches are proposed and assessed to reduce the frozen natural orbital (FNO) truncation error of coupled-cluster singles and doubles with perturbative triples [CCSD(T)] energies. The diagrammatic energy decomposition method of Irmler and Grüneis [J. Chem. Phys. 151, 104107 (2019)] is extended to the FNO truncation correction of the particle-particle ladder (PPL) term in the case of closed- and open-shell molecular systems. The approach is tested for reaction, interaction, and atomization energies, and it is found the most robust for a wider range of FNO truncation thresholds outperforming the commonly employed additive MP2 correction. We also show that the linear extrapolation (LE) of FNO-CCSD(T) energies as a function of second-order Møller–Plesset (MP2) energies provides the best correlation energies and most balanced energy differences with tighter FNO thresholds, but it lacks systematic error compensation that would be required for the better performance with looser FNO thresholds. Further insight is gained from a diagrammatic and spin-component decomposition based analysis. Moreover, orbital (pair) specific energy decompositions are utilised to introduce size-consistent variants of the promising PPL and LE FNO corrections and their analogues for (T), which are also readily applicable in the context of popular local correlation methods." @default.
• W3190301012 created "2021-08-16" @default.
• W3190301012 creator A5027116899 @default.
• W3190301012 creator A5066613616 @default.
• W3190301012 creator A5091041789 @default.
• W3190301012 date "2021-08-08" @default.
• W3190301012 modified "2023-09-24" @default.
• W3190301012 title "Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies" @default.
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