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Empirical corrections and pair interaction energies in the fragment molecular orbital method
Published 20 Jun 2018 in physics.chem-ph | (1806.07628v1)
Abstract: The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy decomposition analysis. The FMO accuracy is evaluated for several typical systems including 3 proteins. Pair interaction energies computed with different approaches in FMO are compared for a water cluster and protein-ligand complexes.
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