basis set superposition error

 
  • 基组重叠误差

Basis set superposition error的用法和样例:

例句

  1. However, the energy difference obtained by such an approach will invariably be an overestimate of the true value.The discrepancy arises from a phenomenon known as basis set superposition error (BSSE).
    很显然,使用较小的和不合适的基组(对离核较远的电子分布不能提供好的描述,特别是在非键相互作用最强的区域),BSSE会更明显。
  2. Basis set superposition error(BSSE)
    基组重叠误差
  3. Keywords Density Functional Theory (DFT);Equilibrium structure;Basis Set Superposition Error (BSSE);Interaction energy;
    密度泛函理论(DFT);平衡结构;基组重叠误差(BSSE);相互作用能;
  4. Keywords HCN(HNC);Intermolecular interaction;Basis set superposition error(BSSE);Natural bond orbital(NBO);Symmetry adapted perturbation theory(SAPT);
    分子间相互作用;基组重叠误差;自然键轨道;对称性匹配微扰理论;
  5. Rydberg spectral properties of endohedrally confined Na atoms obtained by B-spline basis set[J].
    引用该论文 张现周;马明江;马淑红;贾英宾;焦照勇.

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