INTERACTION ENERGY CALCULATION SYSTEM, INTERACTION ENERGY CALCULATION METHOD, AND INTERACTION ENERGY CALCULATION PROGRAM

摘要

PROBLEM TO BE SOLVED: To provide an interaction energy calculation system, an interaction energy calculation method, and an interaction energy calculation program that can enhance accuracy of calculation of interaction energy between fragments calculated using an FMO method.SOLUTION: IFIE calculation means 12D corrects two-body interaction energy by adding a part of three-body interaction energy which contributes to a specific dimer to the two-body interaction energy, and outputs the corrected two-body interaction energy as interaction energy between fragments of the specific dimer.