通过线性响应方法计算债券能力

Jonas E S Mikkelsen1, Frank Jensen1

  • 1Department of Chemistry, Aarhus University, DK-8000 Aarhus, Denmark.

概括

键容量量化了原子之间的电子密度转移,这对于模拟力场中的电荷流量至关重要. 它们的计算在各种理论方法和基础集中是稳定的.

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