Dataset

q-AQUA



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Name q-AQUA
Extended ID q-AQUA_YuQuHoustonConteNandiBowman__DS_p9qjlc9l8scx_0
Description The a-AQUA dataset was generated to address the need for a training set for a water PES that includes 2-body, 3-body and 4-body interactions calculated at the CCSD(T) level of theory. Structures were selected from the existing HBB2-pol and MB-pol datasets. For each water dimer structure, CCSD(T)/aug-cc-pVTZ calculations were performed with an additional 3s3p2d1f basis set; exponents equal to (0.9, 0.3, 0.1) for sp, (0.6, 0.2) for d, and 0.3 for f. This additional basis is placed at the center of mass (COM) of each dimer configuration. The basis set superposition error (BSSE) correction was determined with the counterpoise scheme. CCSD(T)/aug-cc-pVQZ calculations were then performed with the same additional basis set and BSSE correction. Final CCSD(T)/CBS energies were obtained by extrapolation over the CCSD(T)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVQZ 2-b energies. All ab initio calculations were performed using Molpro package.Trimer structures were calculated at CCSD(T)-F12a/aug-cc-pVTZ with BSSE correction. Four-body structure calculations were performed at CCSD(T)-F12 level.
Authors Qi Yu
Chen Qu
Paul L. Houston
Riccardo Conte
Apurba Nandi
Joel M. Bowman
Elements H (66.67%)
O (33.33%)
Number of Data Objects 120,177
Number of Configurations 120,372
Number of Atoms 878,157
Links https://doi.org/10.1021/acs.jpclett.2c00966
https://github.com/jmbowma/q-AQUA
Configuration Sets by Name q-AQUA_2-body — 2-body CCSD(T)/CBS interaction energies from q-AQUA
q-AQUA_3-body — 3-body, BSSE-corrected CCSD(T)-F12a/aVTZ interaction energies from q-AQUA
q-AQUA_4-body — 4-body CCSD(T)-F12/haTZ interaction energies from q-AQUA
Configuration Sets by ID CS_xmemkier9uii_0
CS_zdrrndzkz1f0_0
CS_twv8wt1sr07y_0
Data Objects Too many to display
ColabFit ID DS_p9qjlc9l8scx_0
Files colabfitspec.json

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