NBO Analysis Based on CPLD Between Water Molecules Hydrogen Bonds

摘要

By using Gaussian software to make input file of water molecules, then in the Linux environment, the parallel CPMD was applied to simulate the nature of the hydrogen bond in aqueous solution through trajectory computation of input file. Then extract the track fragments selectively which meets hydrogen bonds formation conditions and switch to NBO analysis of trajectory segments under Linux. Finally drawing the acquisition after the analysis of data collection can intuitively see changes of the relations between various data during the process of the hydrogen bond formation and fracture.