Expedited analysis of DFT outputs: Introducing moanalyzer

• Published in: Journal of Computational Chemistry
• Main Authors: Delgado‐Jaime, Mario Ulises, DeBeer, Serena
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2012
• Subjects: Orca
• Online Access: http://dx.doi.org/10.1002/jcc.23028; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.23028; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.23028

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.