*.out提示:Warning: The error calculation and ground state energy correction is not compatible for A1 symmetry states

计算S-T激发时,在out文件中,显示T1的跃迁耦极矩的地方,有可能出现这个warning:

 First order spin-orbit coupled S0-T1 excitation E/eV =     2.51303
 transition dipole moment mu(x,y,z)             oscillator strength f    tau/s
 ------------------------------------------------------------------------------------
    T1_X  0.80191E-02  0.16753E-01 -0.95550E-02          0.26861E-04      0.13585E-03
    T1_Y -0.37119E-02  0.24965E-01 -0.25614E-01          0.79616E-04      0.45835E-04
    T1_Z -0.44358E-01 -0.39607E-01  0.15493E-02          0.21787E-03      0.16749E-04
 Warning: The error calculation and ground state energy correction is not compatible for A1 symmetry states

这个报错可以忽略。理论来源参考:F. Wang and T. Ziegler, A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect, Journal of Chemical Physics 123, 154102 (2005)中方程22、23。