0 2
C -1.97225293 1.00381707 0.56070744
C -2.87891211 1.53185000 1.48028440
C -0.60092812 1.13336531 0.78032909
C -2.41426310 2.18985768 2.61885760
...(坐标)
咨询问题如下：
1. 高斯计算自由基，如果是计算第一个激发态D1，如何写？就是opt td 0 2？用不用写上什么doublet？我高斯写了，但是出错，提醒如下：
#p UB3LYP/6-31g* td(doublet)
'
Last state= "GCL"
TCursr= 3918 LCursr= 17
Error termination via Lnk1e in /home/software/g16A03/g16/l1.exe at Thu Dec 6 13:18:03 2018.
Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.1 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
2. 自由基的基态优化就是opt 02吧。我觉着应该是这样子。
3. 计算UB3LYP/6-31g* td
输入如下：
Excited State 1: 2.055-A 1.3925 eV 890.36 nm f=0.0034 <S**2>=0.806
136B ->137B 0.99360
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -4868.92265152
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: 2.061-A 1.6685 eV 743.07 nm f=0.0017 <S**2>=0.812
135B ->137B 0.98718
Excited State 3: 2.090-A 2.1042 eV 589.23 nm f=0.0187 <S**2>=0.842
133B ->137B 0.53616
134B ->137B 0.80550
135B ->137B 0.13290
