Expedited analysis of DFT outputs: introducing MOAnalyzer
Related Experiment Video
Updated: May 21, 2026

Experimental and Data Analysis Workflow for Soft Matter Nanoindentation
Published on: January 18, 2022
Mario Ulises Delgado-Jaime1, Serena DeBeer
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA. mdelgado@mpi-muelheim.mpg.de
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.
Related Concept Videos
Mass Analyzers: Overview
Relation of DFT to z-Transform
To understand how the DFT works, it's helpful to consider the z-transform, which is a method for representing discrete sequences in the complex frequency domain. The z-transform involves summing the terms of...
Discrete Fourier Transform
Mass Analyzers: Common Types
MALDI-TOF Mass Spectrometry
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

