sGDML Toluene ccsdt NC2018 test

The test 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，本测试集源自训练/测试对。为构建耦合簇数据集，用于模型训练的数据通过在 NVT 配分函数下运行全电子耦合簇计算生成，该计算采用 Nosé-Hoover 温度控制器维持 500 K 的恒温条件，进行时长为 200 皮秒的模拟，时间分辨率为 0.5 飞秒。能级与力场通过包含单、双及微扰三重激发的耦合簇单双激发 (CCSD(T)) 方法重新计算。对于丙二醛，采用了 Dunning 相关一致性基组 cc-pVDZ。所有计算均采用 Psi4 软件套件完成。