In addition, we introduced the natural bond orbital (NBO) methods, which is increasingly important in bonding analysis and can be used for DFT methods.
另外，我们介绍了自然键轨道(NBO)方法，这种方法在成键分析中显示越来越重要的作用，并能够结合用于DFT方法中。
Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction.
由自然键轨道(NBO)分析揭示了相互作用的本质。
应用推荐