标题: TD计算结果疑问，HOMO~LUMO能隙比Homo-1~lumo能隙还大 [打印本页] 作者Author: ZHANGZY 时间: 2018-8-23 22:53 标题: TD计算结果疑问，HOMO~LUMO能隙比Homo-1~lumo能隙还大 %chk=TD1-NP-acetonitrile.chk
%mem=3600MB
%nproc=4
Will use up to 4 processors via shared memory.
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#P TD(singlet, Nstates=30) O3LYP/6-31g(d) scrf=(solvent=acetonitrile,p
cm) nosymm geom=connectivity scf=(maxcycle=80,xqc) test
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: Singlet-?Sym 3.4900 eV 355.26 nm f=0.0001 <S**2>=0.000
50 -> 52 0.70417
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -666.408605689
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Singlet-?Sym 3.5890 eV 345.45 nm f=0.2090 <S**2>=0.000
51 -> 52 0.69724
版本（g16）TD计算结果疑问，HOMO~LUMO能隙比Homo-1~lumo能隙还大，这不合理！！，盼高手解释。作者Author: 让你变成回忆 时间: 2018-8-24 07:57
i你贴的这里面哪里有HOMO、LUMO？作者Author: ZHANGZY 时间: 2018-8-24 09:42
Excited State 1
50 -> 52 是 homo-1 ->lumo 能隙小3.4900 eV
Excited State 2
51 -> 52是 homo ->lumo 能隙大 3.5890 eV作者Author: 让你变成回忆 时间: 2018-8-24 10:04