posted on 2025-04-11, 13:57authored byBenjamin Shi, Flaviano Della Pia, Yasmine Al-Hamdani, Angelos Michaelides, Dario Alfe, Andrea Zen
In this supplemental material we provide:
• a brief description of the three previous CCSD(T) estimates of the binding energy of
the S66 dataset in Sec. S3, with the final estimates given in S4.
• the total energy of each dimer and the corresponding monomers used to compute the
binding energies reported in the main manuscript in Sec. S5;
• an analysis on the mean relative differences between DMC and CCSD(T) on the S66
dataset in Sec. S6;
• a quantitative analysis of the localization error on the binding energy for the case of
acetic acid in Sec. S7;
• the convergence of the DMC estimates with respect to the simulation time step for all
the dimers in Sec. S8.
• an energy decomposition analysis (into electrostatic, dispersive, induction and ex-
change contributions) of the S66 dataset with the SAPT method in Sec. S9.