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