Last updated: 2025-11-30
I have uploaded the computational chemistry code I developed to Zenodo and obtained a DOI.
DOI: https://doi.org/10.5281/zenodo.17759572
Overview
This code was developed as part of a personal learning journey, focusing on molecular structure manipulation and computational chemistry processing. While the integration of various functions has resulted in a certain level of complexity, it represents a valuable learning resource, and its core functionalities are sound. Please feel free to inspect, modify, and utilize it as you see fit. Contributions toward its improvement and further development are highly welcome.
Contents Stored
- Main program
- README / usage documentation
- Sample input files (as needed)
Purpose of Publication
By publishing the code, I aim to encourage future improvements. I also welcome others to use it for further development.
Recommended Citation
Use the following format for citation:
ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.0). Zenodo. https://doi.org/10.5281/zenodo.17759573
Future Plans
Updates will be made as needed, and new versions will be released on Zenodo. Check for DOI updates if you want to use the latest version.