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Updated: May 15, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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在局部对自然轨道合集群理论中的线性缩放四倍激发

Andy Jiang1, Henry F Schaefer1, Justin M Turney1

  • 1Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.

The Journal of chemical physics
|April 8, 2025
PubMed
概括

我们开发了一种用于合集群理论的快速计算方法,提高了电子相关性的准确性. 这种基于域的局部对自然轨道 (DLPNO) 方法可以有效计算四倍能量校正.

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