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一个接近黑盒子的参数优化器用于NDDO-后代半实证方法:MNDO和AM1的演示

Adrian Wee Wen Ong1, Steve Yueran Cao1, Leemen Chee Yong Chan1

  • 1Centre for Quantum Technologies, National University of Singapore, Singapore 117543, Singapore.

The journal of physical chemistry. A
|December 22, 2025
PubMed
概括

本研究介绍了一种改进的算法,用于优化计算化学中的分子几何学,直接使用几何导数. 增强方法对MNDO和AM1模型的参数进行了改进,提高了键和角度预测的准确性.

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