LS-THC-MP2 (blue bars), DF-MP2 (green bars), and LS-THC-DF-MP2 (red bars) errors compared to conventional MP2/cc-pVDZ, for linear alkanes C2N H4N+2, with up to 20 carbon atoms. Note that the blue LS-THC-MP2 bars are nonzero, but quite small on this scale.
As in Figure 1, but for linear alkenes C2N H2N+2 with up to 20 carbon atoms. Note that the blue LS-THC-MP2 bars are nonzero, but quite small on this scale.
As in Figures 1 and 2, but for linear acenes from benzene (N = 1) to pentacene (N = 5).
As in Figures 1–3, but for helical alanine polypeptides, from (Ala)1 to (Ala)5.
As in Figures 1–4, but for water clusters ranging from H2O to (H2O)20.
Generic LS-THC algorithm.
Conventional algorithm for .
Density-fitted algorithm for .
Number of primary basis functions, auxiliary basis functions, LS-THC grid points, and active occupied/virtual orbitals for the largest system of each class encountered in this study. The primary basis set is cc-pVDZ and the auxiliary basis set is cc-pVDZ-RI.
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