求助ONIOM计算中能量的读取

jjm

各位老师好，最近突然对oniom计算的能量读取产生了困惑。我想要得到oniom下的绝热激发能级
优化S0的结果文件是：
ONIOM: gridpoint  1 method:  low   system:  model energy:     0.004493096464
ONIOM: gridpoint  2 method:  high  system:  model energy: -1523.892743054159
ONIOM: gridpoint  3 method:  low   system:  real  energy:    20.779285042700
ONIOM: extrapolated energy =   -1503.117951107923
SCF Done:  E(RB3LYP) =  -1638.00633890   

优化S1的结果文件是：
Excited State   1:      Singlet-A      3.4061 eV  364.00 nm  f=0.7086  <S**2>=0.000
     116 ->117         0.70116
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -1637.88184042   


ONIOM: gridpoint  1 method:  low   system:  model energy:    -0.072703586060
ONIOM: gridpoint  2 method:  high  system:  model energy: -1523.769017595002
ONIOM: gridpoint  3 method:  low   system:  real  energy:    16.512578312253
ONIOM: extrapolated energy =   -1507.183735696689


请问大家应该分别取哪个能量来作差得到绝热能级呢？谢谢大家

332544875

你好，我是用ONIOM: gridpoint  2 method:  high  system:  model energy 这项的数据计算high层分子的绝热能差。