标题: wb97xd优化S1和T1能级差合理吗？ [打印本页] 作者Author: dtian 时间: 2025-12-3 17:03 标题: wb97xd优化S1和T1能级差合理吗？ 体系按照sob老师的帖子里面的方法进行结构优化，由于分子是非共轭体系，而且有非共价相互作用，选择了基组和泛函为：wb97xd def2svp
但是计算出来的能级差，S2与S1,T2与T1相差非常大，S1与T1又非常接近，这个结果可以用吗？
Excited State 1: Singlet-A 2.5305 eV 489.96 nm f=0.0018 <S**2>=0.000
383 -> 384 0.68792
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -5445.51506303
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 5.3790 eV 230.50 nm f=0.0007 <S**2>=0.000
Excited State 1: Triplet-A 2.4754 eV 500.86 nm f=0.0000 <S**2>=2.000
383 -> 384 0.68167
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -5445.51452227
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Triplet-A 5.0161 eV 247.17 nm f=0.0000 <S**2>=2.000 作者Author: wzkchem5 时间: 2025-12-3 17:33
这个计算结果本身没有任何不正常之处。至于是否存在其他的计算错误就是另一码事了