标题: 求助过渡金属配合物磷光材料的跃迁偶极矩计算 [打印本页] 作者Author: 11111111m 时间: 2023-6-3 18:57 标题: 求助过渡金属配合物磷光材料的跃迁偶极矩计算 各位老师好，我的目的是想算过渡金属配合物的跃迁偶极矩
1.看到文献在优化完基态和激发态之后，用uB3LYP 做了TD-DFT。"For the TD-DFT calculations, the unrestricted uB3LYP functional and the same basis sets used for geometry optimization were applied to the optimized geometry. The 20 lowest singlet and triplet states were calculated and analysed. The transition dipole moments of the triplet states were calculated using the Dalton 2011 programme with a quadratic response function and the 6-31G* basis set for C, H; the 6-311G* basis set for N, O; and the Stuttgart ECP basis set for Ir in the TD-DFT calculations." 想问一下这种做法和SOC-TDDFT是一回事吗？
2. 如果我用UDFT 03的方法优化T1结构，没有轨道跃迁信息的话，会影响之后的SOC-TDDFT吗？
还请各位老师多指教 作者Author: wzkchem5 时间: 2023-6-3 19:11
1. 对
2. 按这种先高斯优化、再Dalton计算的流程的话，Dalton会从头做TDDFT计算，不会用到高斯的跃迁信息。所以不影响作者Author: 11111111m 时间: 2023-6-3 19:14