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Updated: Jan 15, 2026

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在碎片分子轨道方法中的相互作用能量中的极化和基数叠加错误

Dmitri G Fedorov1

  • 1Materials DX Research Center (MDX), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan.

The Journal of chemical physics
|October 9, 2025
PubMed
概括

这项研究通过分离极化来使用碎片分子轨道 (FMO) 方法来澄清分子结合. 一种新的方法纠正了溶液中的基础集叠加错误 (BSSE),应用于水集群和子蛋白质复合体.

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