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。
今日热词
目录 附录 查词历史