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The energy and analytic gradient are developed for FMO combined with theHartree-Fock method augmented with three empirical corrections (HF-3c). Theauxiliary basis set approach to FMO is extended to perform pair interactionenergy decomposition analysis. The FMO accuracy is evaluated for severaltypical systems including 3 proteins. Pair interaction energies computed withdifferent approaches in FMO are compared for a water cluster and protein-ligandcomplexes.

Empirical corrections and pair interaction energies in the fragment molecular orbital method