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Updated: Jan 8, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对大型分子全电子激发状态计算的高斯基数组

Rémi Pasquier1, Maximilian Graml1, Jan Wilhelm1

  • 1Institute of Theoretical Physics and Regensburg Center for Ultrafast Nanoscopy (RUN), University of Regensburg, 93053 Regensburg, Germany.

Journal of chemical theory and computation
|December 22, 2025
PubMed
概括

我们开发了新的增强的MOLOPT基础集,用于在大分子中的兴奋状态计算. 这些基础集使电子属性的准确和高效计算成为可能,大大降低了计算成本.

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