sGDML Malonaldehyde ccsdt NC2018 train

The train set of a train/test pair from the malonaldehyde 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数据库中乙醛醛数据集的训练集与测试集对之一。为构建耦合簇数据集，用于模型训练的数据是通过在NVT系综下运行从头算分子动力学，并利用Nosé-Hoover恒温器在500 K温度下进行200皮秒的模拟，分辨率为0.5飞秒来生成的。能量和力通过包含单、双及微扰三重激发的全电子耦合簇方法（CCSD(T)）重新计算。在乙醛醛的计算中采用了Dunning相关一致性基组cc-pVDZ。所有计算均使用Psi4软件套件完成。