sGDML Aspirin ccsd NC2018 test

The test set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running abinitio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated by all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set CCSD/cc-pVDZ was used for aspirin. All calculations were performed with the Psi4 software suite.

sGDML数据集之阿司匹林数据集的测试集系由训练/测试对构成。为构建耦合簇数据集，用于模型训练的数据系通过在NVT系综中采用诺塞-休-奥热调节器于500 K条件下，进行200 ps模拟并保持0.5 fs的分辨率而通过自洽场分子动力学（ab initio MD）所生成。能量与力经单、双及微扰三重激发的全电子耦合簇方法（CCSD(T)）重新计算。阿司匹林的计算采用邓宁关联一致性基组CCSD/cc-pVDZ。所有计算均利用Psi4软件套件完成。