Expedited analysis of DFT outputs: Introducing moanalyzer

Abstract

MOAnalyzer, a Matlab-based program, has been developed to facilitate the analysis of density functional theory output files from ORCA. The program allows the user to define fragments within a molecule and then provides information on the contribution of each fragment to the molecular orbitals based on the Loewdin population analysis. Correlations to spectroscopy (X-ray absorption and X-ray emission) are also obtained, and the resulting information can be visualized in tables or MO diagrams. © 2012 Wiley Periodicals, Inc.