Definition of molecular orbitals in fragment molecular orbital method

Abstract

We propose an explicit definition of molecular orbitals in the fragment molecular orbital (FMO) method. We evaluated the accuracy of this method by using a conventional MO method and the FMO method to compare the calculated molecular orbitals and their orbital energies for four poly glycine molecules. These comparisons show that the molecular orbitals and their orbital energies calculated with the FMO method are within about 1% difference of those calculated with the conventional method. Therefore, the molecular orbitals calculated with the FMO method can be used for accurate calculations of chemical properties of large molecules.