KUSANAGI
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| Formato: | Recurso digital |
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Zenodo
2025
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| _version_ | 1866902296705630208 |
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| author | Baumert, Marcel Emir |
| author_facet | Baumert, Marcel Emir |
| contents | <p><strong>KUSANAGI Computational Output File Parser</strong></p> <p>KUSANAGI is a python based script, for the 3D visualization of Gaussian output files. The workflow includes:</p> <ul> <li>Check for imaginary frequencies.</li> <li>Generate new input files from loaded output coordinates.</li> <li>3D visualization of Mulliken charges.</li> <li>3D visualization of normalized spin densities.</li> <li>3D visualization of Fermi hyperfine couplings, with the possibility to build averages over two or more atoms.</li> </ul> <p><strong>System requirements</strong>: Windows 10/11 (x64), ~1 GB free RAM; Python 3.10+.</p> <p><strong>Acknowledgement</strong>:</p> <p>Development of KUSANAGI benefited from coding assistance and generative text suggestions provided by AI tools (OpenAI ChatGPT). All implementation, testing and integration descisions were carried out by the author.</p> <p><strong>Author</strong>: Marcel Emir Baumert (independent development).</p> <p><strong>Citation</strong>:</p> <p>Baumert, M. E. (2025). KUSANAGI: Computational Output File Parser [Python script].</p> <p>Zenodo. https://doi.org/10.5281/zenodo.17514103</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17514103 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | KUSANAGI Baumert, Marcel Emir <p><strong>KUSANAGI Computational Output File Parser</strong></p> <p>KUSANAGI is a python based script, for the 3D visualization of Gaussian output files. The workflow includes:</p> <ul> <li>Check for imaginary frequencies.</li> <li>Generate new input files from loaded output coordinates.</li> <li>3D visualization of Mulliken charges.</li> <li>3D visualization of normalized spin densities.</li> <li>3D visualization of Fermi hyperfine couplings, with the possibility to build averages over two or more atoms.</li> </ul> <p><strong>System requirements</strong>: Windows 10/11 (x64), ~1 GB free RAM; Python 3.10+.</p> <p><strong>Acknowledgement</strong>:</p> <p>Development of KUSANAGI benefited from coding assistance and generative text suggestions provided by AI tools (OpenAI ChatGPT). All implementation, testing and integration descisions were carried out by the author.</p> <p><strong>Author</strong>: Marcel Emir Baumert (independent development).</p> <p><strong>Citation</strong>:</p> <p>Baumert, M. E. (2025). KUSANAGI: Computational Output File Parser [Python script].</p> <p>Zenodo. https://doi.org/10.5281/zenodo.17514103</p> |
| title | KUSANAGI |
| url | https://doi.org/10.5281/zenodo.17514103 |