colabfit/sGDML_Ethanol_ccsdt_NC2018_train

sGDML Ethanol ccsdt NC2018 训练数据集是sGDML乙醇数据集的一个训练/测试对中的训练集。为创建耦合簇数据集，用于训练模型的 数据是通过在NVT系综下使用 Nose-Hoover恒温器在500 K温度下进行200 ps模拟，时间分辨率为0.5 fs的从头算分子动力学（ab initio MD）运行而生成的。能量和力是通过使用所有电子耦合簇单、双激发和微扰三重激发（CCSD(T)）重新计算的。乙醇使用了Dunning相关一致基组cc-pVTZ。所有计算都是使用Psi4软件套件进行的。数据集中还存储了以“dataset_”为前缀的额外详细信息。

The sGDML Ethanol ccsdt NC2018 train dataset is the training set of a train/test pair from the ethanol dataset from sGDML. The data used for training the models to create the coupled cluster datasets were generated by running ab initio MD in the NVT ensemble using the Nose-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-pVTZ was used for ethanol. All calculations were performed with the Psi4 software suite. Additional details are stored in dataset columns prepended with dataset_.