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Argo: a data analysis program for quantum chemical calculations
Emmanouil C Semidalas1, Charis E Semidalas2
1Laboratory of Organic Chemistry, Department of Food Science and Technology, University of West Attica, Ag. Spyridonos 28, 12210, Egaleo, Greece.
Journal of Molecular Modeling
|March 4, 2019
Summary
The ARGO program simplifies quantum chemical calculation analysis by extracting and visualizing data from potential energy surface scans. This free, open-source Python software enhances data interpretation for researchers.
Area of Science:
- Computational Chemistry
- Data Analysis Software
Background:
- Quantum chemical calculations generate large datasets.
- Analyzing potential energy surfaces (PES) is crucial for understanding molecular behavior.
- Manual data processing from these calculations is time-consuming.
Purpose of the Study:
- To develop a user-friendly software tool for analyzing quantum chemical calculation results.
- To automate the extraction and visualization of geometrical parameters and energies from PES scans.
- To facilitate the transformation of spectral data, such as Raman activities, into interpretable intensities.
Main Methods:
- The ARGO program utilizes Python for its development.
- It extracts geometrical parameters and energies from conformers generated by PES scans.
- Input files for Gnuplot are automatically prepared for 2D and 3D PES graph generation.
- Raman activities are converted to Raman intensities, and IR/Raman intensity ratios are calculated.
Main Results:
- ARGO successfully extracts and organizes data from quantum chemical calculations.
- It generates input for Gnuplot, enabling visualization of 2D and 3D PES.
- The software calculates spectral intensities and intensity ratios.
- ARGO is freely available, open-source, and includes comprehensive documentation.
Conclusions:
- ARGO provides an efficient and accessible solution for analyzing quantum chemical calculation data.
- The software streamlines the visualization of potential energy surfaces and spectral properties.
- Future development aims to expand ARGO into a collaborative package for broader data analysis capabilities.
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