Expedited analysis of DFT outputs: introducing MOAnalyzer.
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.
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA. mdelgado@mpi-muelheim.mpg.de
Mario Ulises
MU
Delgado-Jaime
Serena
S
DeBeer
D000465:Algorithms; D011789:Quantum Theory; D012984:Software; D013052:Spectrometry, X-Ray Emission; D056928:X-Ray Absorption Spectroscopy