标题: 求助ONIOM计算中能量的读取 [打印本页] 作者Author: jjm 时间: 2021-11-19 19:46 标题: 求助ONIOM计算中能量的读取 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 作者Author: 332544875 时间: 2021-11-30 10:09
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。