Enhancement of energy decomposition analysis in fragment molecular orbital calculations

Abstract

Energy decomposition analysis is one of the most attractive features of fragment molecular orbital (FMO) calculations from the point of view of practical applications. Here we report some enhancements for PIEDA in the ABINIT‐MP program. One is a separation of the dispersion‐type stabilization from the electron correlation energy, traditionally referred to as the “dispersion interaction” (DI). Another is an alternative evaluation of the electrostatic (ES) interaction using the restrained electrostatic potential (RESP) charges. The GA:CT stacked base pair and the Trp‐Cage miniprotein were used as illustrative examples.