sGDML Toluene ccsdt NC2018 train

The train set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio 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 using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite.

sGDML数据集中toluene数据集的训练集/测试集对。为构建耦合簇数据集，用于训练模型的原始数据通过在NVT系综下运行基于全电子耦合簇方法的初始分子动力学模拟所产生，该模拟在500 K的 Nosé-Hoover恒温器控制下进行，时长为200皮秒，时间分辨率为0.5飞秒。能量和力通过包含单、双及微扰三重激发的耦合簇单双态相关能（CCSD(T)）重新计算。对于丙酮醛，采用了Dunning相关一致性基组cc-pVDZ。所有计算均在Psi4软件套件中完成。