Boundary Optimisation Data
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下载链接：
https://figshare.com/articles/dataset/Boundary_Optimisation_Data/16610713
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资源简介：
The reference and test sets required to build GP potentials of the CO2-CO2, CO2-Ne, CO-Ne, HF-Ne and HF-Na+ interactions via sequential design. The final value in each row is the energy in Hartrees, while all preceding values are inverse interatomic distances between atoms on different molecules in Å-1. The ordering of the distances for each data set is as follows:
CO2-CO2 - roo, roc, roo, roc, rcc, roc, roo, roc, roo CO2-Ne - rCNe, rONe, rONeCO-Ne - rCNe, rONeHF-Ne - rHNe, rFNe
HF-Na+ - rHNa, rFNa.
All of these data sets follow a Latin hypercube design and were built using the methodology outlined in J. Chem. Phys. 147, 161706 (2017) (found at https://aip.scitation.org/doi/full/10.1063/1.4986489).
创建时间：
2021-09-13
