A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations

The way in which the standard population analysis can be utilized for a semiquantitative analysis of intermolecular interactions is presented. The report stated that the ability to extract additional information on the system from its electronic structure was offered by increasing availability of wave functions for large many-atom systems in molecular dynamics simulations-either in CPMD simulations or in single-point calculations on MD snapshots.