Expedited analysis of DFT outputs: introducing MOAnalyzer

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Spectroscopy

Background:

• Density functional theory (DFT) calculations are crucial for understanding molecular electronic structures.
• Analyzing the contributions of specific molecular fragments to overall electronic properties can be challenging.
• Relating theoretical molecular orbital (MO) data to experimental spectroscopic techniques requires robust analytical tools.

Purpose of the Study:

• To develop a user-friendly program, MOAnalyzer, for analyzing DFT output files from the ORCA software package.
• To enable the detailed examination of molecular orbital contributions based on user-defined molecular fragments.
• To facilitate the correlation of computational electronic structure data with experimental spectroscopic measurements.

Main Methods:

• Developed MOAnalyzer as a Matlab-based program.
• Implemented Loewdin population analysis to determine fragment contributions to molecular orbitals.
• Integrated methods for correlating DFT-derived MO data with X-ray absorption and X-ray emission spectroscopy.
• Enabled visualization of results through tables and MO diagrams.

Main Results:

• MOAnalyzer successfully processes ORCA DFT output files.
• The program quantifies the contribution of each molecular fragment to specific molecular orbitals.
• Established correlations between computational fragment contributions and spectroscopic data.
• Provided clear visualizations of MO analysis and spectroscopic correlations.

Conclusions:

• MOAnalyzer offers an efficient and accessible method for analyzing molecular orbital compositions in DFT calculations.
• The tool enhances the interpretation of electronic structures by linking fragment contributions to spectroscopy.
• This program facilitates a deeper understanding of molecular properties and their experimental manifestations.