INTERACTION ENERGY CALCULATION SYSTEM, METHOD AND PROGRAM

摘要

This system computes the interaction energy between a plurality of fragments in a substance on which calculations are to be performed according to the fragment molecular orbital method. The energy of each fragment, the two-body interaction energy of each dimer comprising two fragments, and the three-body interaction energy of each trimer comprising three fragments are calculated. The two-body interaction energy of each dimer is corrected by adding the contribution of said dimer within the three-body interaction energy of the trimer that includes said dimer to the two-body interaction energy of said dimer.