关于 Ir(ppy)3金属络合物激发态的计算结果问题 - 计算化学公社

%nprocshared=10
%mem=20GB
%chk=Irppy3_singlet_TD20.chk
#p td(50-50, nstates=10) b3lyp/genecp geom=check guess=read

Ir(ppy)SINGLET TD20

0 1

C H N
6-31G*
****
Ir
SDD
****

Ir
SDD

Excited State 1:    Triplet-A    2.6455 eV  468.67 nm  f=0.0000  <S**2>=2.000
   125 ->131       -0.10206
   126 ->133       -0.12261
   127 ->132       -0.12260
   128 ->132       -0.17893
   128 ->133       0.14106
   129 ->132       -0.14107
   129 ->133       -0.17897
   130 ->131       0.55852
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -1540.60048920
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:    Triplet-E    2.6556 eV  466.88 nm  f=0.0000  <S**2>=2.000
   126 ->131       -0.12867
   128 ->131       0.20321
   128 ->132       0.13433
   128 ->133       0.10787
   129 ->131       -0.17730
   129 ->132       0.10788
   129 ->133       -0.13432
   130 ->133       0.51857

Excited State 3:    Triplet-E    2.6556 eV  466.88 nm  f=0.0000  <S**2>=2.000
   127 ->131       -0.12867
   128 ->131       -0.17730
   128 ->132       -0.10790
   128 ->133       0.13434
   129 ->131       -0.20321
   129 ->132       0.13431
   129 ->133       0.10786
   130 ->132       0.51857

Excited State 4:    Triplet-A    2.8973 eV  427.93 nm  f=0.0000  <S**2>=2.000
   128 ->132       0.45154
   129 ->133       0.45153
   130 ->131       0.19209

Excited State 5:    Singlet-A    2.9066 eV  426.55 nm  f=0.0059  <S**2>=0.000
   130 ->131       0.69620

wzkchem5 发表于 2023-8-16 15:48
1. 问题不大，但B3LYP未必是最适合的泛函，可能PBE0乃至某些范围分离泛函更适合。Ir光催化剂属于成熟的体系 ...

Marc0 发表于 2023-8-16 09:29
谢谢wzk老师。
还有个小问题：Excited state 2 和 3 的能量数值完全一致该如何理解呢？有没有可能是它们 ...