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Updated: Jul 4, 2025

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电子轨道的经济准牛顿单元优化

Samuel A Slattery1, Kshitijkumar A Surjuse1, Charles C Peterson2

  • 1Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA. efv@vt.edu.

Physical chemistry chemical physics : PCCP
|February 8, 2024
PubMed
概括

我们开发了一种新的计算方法,即准牛顿单元优化与信任区域 (QUOTR) 解析器,以有效优化分子轨道. 这种方法显著降低了量子化学计算的计算成本.

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