INTERACTION ENERGY CALCULATION SYSTEM, METHOD AND PROGRAM

摘要

A system computes the interaction energy between a plurality of fragments in a calculation object substance according to the fragment molecular orbital method. The energy of each fragment, the two-body interaction energy of each dimer including two fragments, and the three-body interaction energy of each trimer including three fragments are calculated. The two-body interaction energy of each dimer is corrected by adding, to the two-body interaction energy of the dimer, the contribution of the dimer in the three-body interaction energy of the trimer that includes the dimer.

主权项

1. An interaction energy calculation system comprising a control unit for calculating inter-fragment interaction energies between a plurality of fragments in a calculation object substance by a fragment molecular orbital method,
wherein the control unit includes: a first calculation section for calculating the energy of each of the fragments, a second calculation section for calculating the two-body interaction energy of each of a plurality of dimers, each of the dimers including two of the fragments, a third calculation section for calculating the three-body interaction energy of each of a plurality of trimers, each of the trimers including three of the fragments, and a correction section for correcting the two-body interaction energy, wherein, for each dimer, the correction section adds, to the two-body interaction energy of the dimer, contribution of the dimer in the three-body interaction energy of the trimer including the dimer, thereby correcting the two-body interaction energy of the dimer, and calculates the corrected two-body interaction energy as inter-fragment interaction energy in the dimer.