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Updated: Jan 8, 2026

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最简单的局部分子轨道的属性:P-LMOs

Péter R Surján1, Ágnes Szabados1, András Gombás2

  • 1Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112, Hungary.

The Journal of chemical physics
|December 18, 2025
PubMed
概括

局部化分子轨道 (LMOs) 可以直接从密度矩阵 (P) 导出,而不需要额外的计算. 这些P-LMOs在量子化学中提供了一种计算效率高的方法来生成局部轨道.

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