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Updated: Jan 11, 2026

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对DLPNO合集群的对选择多层次方法的准确性和局限性:对封闭外有机反应的广泛基准

Nalini Gurav1, Nadim Ramez1, Lukas Lampe1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Universität Münster, Corrensstraße 36, 48149, Münster, Germany.

Chemphyschem : a European journal of chemical physics and physical chemistry
|November 18, 2025
PubMed
概括

精确的分子性质计算是必不可少的. 本研究引入了基于域的局部对自然轨道合集群单,双和扰动三倍[DLPNO-CCSD(T]方法的经济多层次方法,实现化学准确性与显著的时间节省.

关键词:
当地合集群局部合集群多层联网集群多层联网集群多层联网集群反应障碍基准指标的反应障碍.反应能量的基准指标.

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