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Updated: Jul 12, 2025

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
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在双混合动力DFT中评估DLPNO-MP2近似值

Hagen Neugebauer1, Peter Pinski2, Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstraße 4, D-53115 Bonn, Germany.

Journal of chemical theory and computation
|October 20, 2023
PubMed
概括

基于域的局部对自然轨道 (DLPNO) 近似扩展大分子的双混合密度函数 (DH-DFT). 这种方法显著降低了能源计算和几何优化的计算成本,为复杂系统提供了准确的结果.

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