qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules

Dario Baum; Arno Förster; Lucas Visscher

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arXiv · 2512.10815

qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules

Dario Baum·Arno Förster·Lucas Visscher

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Abstract

Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and neutral excitations, a large dataset containing quasiparticle self-consistent GW (qs$GW$) and Bethe-Salpeter equation (BSE) data would be highly desirable to model excited state energies and properties. In this work, we introduce a dataset for qs$GW$-BSE excitation energies and qs$GW$ quasiparticle energies of unprecedented size. Our dataset, denoted QM9GWBSE, supplies $GW$-BSE singlet-singlet and singlet-triplet excitation energies, corresponding transition dipole moments and oscillator strengths as well as qs$GW$ quasiparticle energies for all molecules from the popular QM9 dataset. We anticipate that QM9GWBSE will provide a solid foundation to train highly accurate machine learning models for the prediction of molecular excited state properties.

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Dario Baum, Arno Förster, Lucas Visscher. 2025-12-11. qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules. https://arxiv.org/abs/2512.10815

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