标题: Multiwfn给出的偶极矩结果不同 [打印本页] 作者Author: blueyangliu 时间: 2022-11-16 15:08 标题: Multiwfn给出的偶极矩结果不同 （1）分析空穴给出的
Transition dipole moment in X/Y/Z: -0.027233 0.117483 -1.035897 a.u.
（2）计算10 Decompose transition electric/magnetic dipole moment as molecular orbital pair contributions
Transition dipole moment in X/Y/Z: 0.029890 0.124823 -1.049087 a.u.
Norm of transition dipole moment: 1.056909 a.u.
Oscillator strength: 0.1035227
（3）这是高斯输出的部分
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.