Fig. 2: Comparison between the full triples and the perturbative triples approaches, (cT) and (T) for a set of molecules contained in the S22 data set48. | Nature Communications

Fig. 2: Comparison between the full triples and the perturbative triples approaches, (cT) and (T) for a set of molecules contained in the S22 data set48.

From: Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules

Fig. 2: Comparison between the full triples and the perturbative triples approaches, (cT) and (T) for a set of molecules contained in the S22 data set48.

The total triples correlation energy contribution ET on the x-axis is compared to both differences between the (T), (cT) correlation energy contributions and ET for (a) total energies (ΔE) and (b) interaction energies (ΔEint). The inset in (a) depicts a zoom of the figure. The abscissa is represented by a gray dashed line. Source data are provided as a Source Data file. c Correlation between the ratio of (T) and (cT) with the ratio of the MP2 and CCSD correlation energy contributions to interaction energies of a set of dispersion-dominated complexes from the S22, L7 and S66 benchmark datasets48,49,50. The blue dashed line is a linear fit of the data points. Selected cases are labeled and visualized: Methane dimer, GCGC (guaninecytosine tetramer), BeBePD (benzene dimer parallel displaced), C2C2PD (coronene dimer parallel displaced). All the data are available in the supplementary information. Source data are provided as a Source Data file.

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