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Updated: Sep 13, 2025

Interactive and Visualized Online Experimentation System for Engineering Education and Research
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调节虚拟空间以实现渐进的全配置交互

Jeffrey Hatch1, Paul M Zimmerman1

  • 1Department of Chemistry, University of Michigan, 930 N. University Ave, Ann Arbor, Michigan 48109, USA.

The Journal of chemical physics
|August 1, 2025
PubMed
概括

本研究介绍了增量自然轨道全配置交互 (iNO-FCI),这种方法可以显著降低精确的电子结构计算的计算成本. 它可以使用更大的基数集进行精确的能量预测,从而推进量子化学研究.

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