The PES and electronic energy datatsets for 2-b, 3-b and 4-b CCSD(T) interaction energies.
File "2b_data.xyz" is the dataset for 2-b CCSD(T)/CBS interaction energies. For each geometry, the Cartesian coordinates are in Angstrom with atom order "H H H H O O". The 2-b energies are in Hartree.
File "3b_data.xyz" is the dataset for 3-b BSSE corrected CCSD(T)-F12a/aVTZ interaction energies. For each geometry, the Cartesian coordinates are in Angstrom with atom order "H H H H H H O O O". The 3-b energies are in Hartree.
File "4b_data.xyz" is the dataset for 4-b CCSD(T)-F12/haTZ interaction energies. For each geometry, the Cartesian coordinates are in Angstrom with atom order "H H H H H H H H O O O O". The 4-b energies are in Hartree.
File "qAQUA_v1.zip" includes the source codes and examples to obtain both energy and analytical gradient for given water system. Detailed instructions of compiling the codes and benchmark results are included in the file "README".
The citation for these is "q‑AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase", Q. Yu et al., J. Phys. Chem. Letts. xx, xxx, (2022) https://doi.org/10.1021/acs.jpclett.2c00966