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Updated: Jul 11, 2025

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
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线性缩放局部自然轨道 CCSD(T) 开放系统的方法:算法,基准和大规模应用

P Bernát Szabó1, József Csóka1,2,3, Mihály Kállay1,2,3

  • 1Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, H-1111 Budapest, Hungary.

Journal of chemical theory and computation
|November 3, 2023
PubMed
概括

一种新的计算方法,局部自然轨道合集群与单,双,扰动三次激发 (LNO-CCSD) 现在可用于高旋转的开分子. 这种高效的方法准确地模拟了大型复杂的系统,包括过渡金属和生物化学分子.

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