Fig. 7: Mutual agreement for interaction energies from benchmark ab initio methods LNO-CCSD(T) and FNDMC. | Nature Communications

Fig. 7: Mutual agreement for interaction energies from benchmark ab initio methods LNO-CCSD(T) and FNDMC.

From: Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Fig. 7: Mutual agreement for interaction energies from benchmark ab initio methods LNO-CCSD(T) and FNDMC.The alternative text for this image may have been generated using AI.

a Local Natural Orbitals - Coupled Cluster with Singles, Doubles, and perturbative triplets (LNO-CCSD(T)) interaction energy Eint convergence analysis with respect to the LNO thresholds (x axis) and aug-cc-pV(X+d)Z (aXZ) basis set choices with (CP) and without (noCP) CounterPoise corrections for the SF2I2 dimer at equilibrium distance, including the best estimate interaction energy corresponding to Eq. (2); the horizontal line indicates the Fixed-Node Diffusion Monte Carlo (FN-DMC) interaction energy (0.025 δτ) with its statistical error in a box. For FN-DMC, error bars represent estimated one-σ statistical error for 4 × 108 configurations. For LNO-CCSD(T), the error bars correspond to the estimated uncertainty in the different extrapolations to the Complete Basis Set (CBS) and Local Approximation-Free (LAF) limits. b FN-DMC time-step convergence plots for a selection of 13 dimers. The reference LNO-CCSD(T) values are added for comparison, represented as horizontal lines with their uncertainty estimates shown as boxes.

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