Excitation energies and UV-Vis absorption spectra from INDO/s+ML
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866908705019133952 |
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| author | Oyeniyi, Ezekiel Akin-Ojo, Omololu |
| author_facet | Oyeniyi, Ezekiel Akin-Ojo, Omololu |
| contents | The semi-empirical INDO/s method is popular for studies of excitation energies and absorption of molecules due to its low computational requirement, making it possible to make predictions for large systems. However, its accuracy is generally low, particularly, when compared with the typical accuracy of other methods such as time-dependent density functional theory (TDDFT). Here, we present machine learning (ML) models that correct the INDO/s results with negligible increases in the amount of computing resources needed. While INDO/s excitations energies have an average error of about 1.1 eV relative to TDDFT energies, the added ML corrections reduce the error to 0.2 eV. Furthermore, this combination of INDO/s and ML produces UV-Vis absorption spectra that are in good agreement with the TDDFT predictions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_10397 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Excitation energies and UV-Vis absorption spectra from INDO/s+ML Oyeniyi, Ezekiel Akin-Ojo, Omololu Mesoscale and Nanoscale Physics Atomic and Molecular Clusters Chemical Physics Computational Physics Quantum Physics The semi-empirical INDO/s method is popular for studies of excitation energies and absorption of molecules due to its low computational requirement, making it possible to make predictions for large systems. However, its accuracy is generally low, particularly, when compared with the typical accuracy of other methods such as time-dependent density functional theory (TDDFT). Here, we present machine learning (ML) models that correct the INDO/s results with negligible increases in the amount of computing resources needed. While INDO/s excitations energies have an average error of about 1.1 eV relative to TDDFT energies, the added ML corrections reduce the error to 0.2 eV. Furthermore, this combination of INDO/s and ML produces UV-Vis absorption spectra that are in good agreement with the TDDFT predictions. |
| title | Excitation energies and UV-Vis absorption spectra from INDO/s+ML |
| topic | Mesoscale and Nanoscale Physics Atomic and Molecular Clusters Chemical Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2512.10397 |