标题: 求助激发态跃迁偶极矩为零 [打印本页] 作者Author: wILlD 时间: 2019-1-7 12:06 标题: 求助激发态跃迁偶极矩为零 做一个优化结构后的激发态运算 参数设置行为 #P opt td b3lyp/6-31g(d) geom=connectivity
得出的s1的吸收跃迁偶极矩和发射跃迁偶极矩都为0.
想请问下s1是否就是state为1时的参数呢，因为我导师认为选取的激发态应该是f为最大值的那一个。如果不是f为最大值的那一个，跃迁偶极矩为0应该如何解释呢？
吸收
1PDM for each excited state written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0006 0.0026 0.0000 0.0000 0.0000
2 -3.5899 0.0000 -0.1914 12.9238 0.8760
3 0.0220 0.0000 -0.0330 0.0016 0.0001
发射
1PDM for each excited state written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0010 -0.0010 0.0000 0.0000 0.0000
2 -3.4185 0.0000 0.0313 11.6870 0.7598
3 -0.1677 -0.0001 0.0555 0.0312 0.0026
能量如下
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 2.1527 eV 575.95 nm f=0.0000 <S**2>=0.000
83 -> 85 0.70530
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -998.314230460
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 2.6537 eV 467.21 nm f=0.7598 <S**2>=0.000
84 -> 85 0.70562
84 <- 85 -0.12751
Excited State 3: Singlet-A 3.3696 eV 367.95 nm f=0.0026 <S**2>=0.000
81 -> 85 -0.70354
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64.
The selected state is a singlet