Fig. 3: CCSD(T) and FN-DMC interaction energies for supramolecular complexes.
From: Interactions between large molecules pose a puzzle for reference quantum mechanical methods
The L7 data set28 and the C60@[6]CPPA buckyball-ring complex are arranged in terms of increasing interaction strength. Gray bars mark the range of interaction energies reported in the literature using alternative wavefunction-based methods (e.g., QCISD(T)28, and various local CCSD(T) approaches49,51,52,67,68,69,70). The yellow bars indicate the delta value (\({{{\Delta }}}_{\min }\)) which is the minimum difference between best converged CCSD(T) and FN-DMC, given by the estimated and stochastic error bars (with 95% confidence interval), respectively.
