Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method †

We analyzed the accuracy of the fragment molecular orbital method using various representations of the embedding potential and extended its applicability to large basis sets by proposing to use potential-derived point charges with screening combined with the adaptive frozen orbital treatment of the detached bonds. A comprehensive set of basis sets: STO-3G, 6-31G*, 6-311G*, 6-31++G**, 6-311++G**, cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, and aug-cc-pVTZ was employed; for tests systems we used water clusters with 16 and 32 molecules, the alpha-helices and beta-strands of alanine containing 10 and 20 residues, as well as chignolin (PDB: 1UAO ) and Trp-cage miniprotein (PDB: 1L2Y ).