这样算完了之后得到了很多的数据诸如：
Excited State 1: Singlet-A 2.9813 eV 415.87 nm f=0.6130 <S**2>=0.000
140 ->141 0.69819
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2174.70560027
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.3512 eV 369.97 nm f=0.0685 <S**2>=0.000
139 ->141 0.68299
139 ->142 0.16400
Excited State 3: Singlet-A 3.4812 eV 356.15 nm f=0.0722 <S**2>=0.000
137 ->141 -0.27608
138 ->141 0.61847
回复此楼
+1/473
yxdisme