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Updated: Sep 14, 2025

Spatial Separation of Molecular Conformers and Clusters
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来自ΔSCF的激发状态二极极子时刻:一个基准.

Lukas Paetow1, Johannes Neugebauer1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation (CMTC), Universität Münster, Corrensstraße 40, 48149 Münster, Germany. j.neugebauer@uni-muenster.de.

Physical chemistry chemical physics : PCCP
|July 24, 2025
PubMed
概括

我们使用Δ自相一致场 (ΔSCF) 方法对激发状态二极极时刻进行了基准测试. 虽然 ΔSCF 的性能并不总是优于 TDDFT,但它在双激发状态和特定的电荷转移场景中提供了更高的准确性.

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