Empirical corrections and pair interaction energies in the fragment molecular orbital method
Chemical Physics
2018-08-01 v1
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.
Keywords
Cite
@article{arxiv.1806.07628,
title = {Empirical corrections and pair interaction energies in the fragment molecular orbital method},
author = {Dmitri G. Fedorov and Jimmy C. Kromann and Jan H. Jensen},
journal= {arXiv preprint arXiv:1806.07628},
year = {2018}
}
Comments
Revised version accepted in Chemical Physics Letters