Water dimer ground state BOMD simulation dataset

LP-ZPE correction scheme is applied to the water dimer system. Ground state BOMD simulations are carried out for 125 trajectories with MP2/aug-cc-pVDZ level of theory. Two types of dynamics have been performed: (1) unconstrained trajectories (without LP-ZPE correction) and (2) with LP-ZPE corrected trajectories.<br><br><br>H5Files_NOCorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated without applying ZPE correction.<br><br>H5Files_ZPECorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated with applying LP-ZPE correction scheme. <br><br>

LP-ZPE校正方案（LP-ZPE correction scheme）应用于水二聚体（water dimer）体系。基于MP2/aug-cc-pVDZ理论级别，开展了125条轨迹的基态玻恩-奥本海默分子动力学（Born-Oppenheimer Molecular Dynamics，BOMD）模拟。本次模拟包含两类动力学轨迹：(1) 无LP-ZPE校正的无约束轨迹；(2) 施加LP-ZPE校正的轨迹。

H5Files_NOCorrect.tra.gz 数据集包含125条未施加ZPE校正的模拟轨迹对应的HDF5文件。

H5Files_ZPECorrect.tra.gz 数据集包含125条施加LP-ZPE校正方案的模拟轨迹对应的HDF5文件。