Water dimer simulation with LP-ZPE correction

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>