Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

Abstract

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.