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老师好！我在计算激发态的过程中出现了问题，下面是计算过程：
我用optDFTw校正了w参数，得到的结果是：
optDFTw: A program for tuning w parameter of long range corrected functional
Programmed by Tian Lu (sobereva@sina.com)
Version 1.0, release date: 2016-Sep-20
Please cite: Tian Lu, optDFTw program v1.0, webpage: http://sobereva.com/346
Lower limit: 0.050 Upper limit: 0.600 Init w: 0.325 Tol: 0.00010
The initial point:
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.325000 J: 0.0422855600 J^2: 0.0008989653
Iteration: 1
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.430041 J: 0.0584691800 J^2: 0.0017125638
Iteration: 2
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.219959 J: 0.0163666800 J^2: 0.0001469102
Iteration: 3
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.155041 J: 0.0085190100 J^2: 0.0000665277
Iteration: 4
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.169730 J: 0.0070119100 J^2: 0.0000267601
Iteration: 5
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.179618 J: 0.0065594000 J^2: 0.0000234391
Iteration: 6
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.176415 J: 0.0066983500 J^2: 0.0000226642
Iteration: 7
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.176617 J: 0.0067005000 J^2: 0.0000227340
Iteration: 8
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.173862 J: 0.0068192100 J^2: 0.0000233113
Iteration: 9
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.175722 J: 0.0067406100 J^2: 0.0000227933
Iteration: 10
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.176225 J: 0.0067161800 J^2: 0.0000227344
Iteration: 11
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.176432 J: 0.0066983500 J^2: 0.0000226642
Iteration: 12
Running: g09 < N.gjf > N.out
Running: g09 < N-1.gjf > N-1.out
Running: g09 < N+1.gjf > N+1.out
w: 0.176450 J: 0.0066994200 J^2: 0.0000226912
Iteration: 13
Converged!
The final w: 0.176432 Bohr^-1 J^2: 0.0000226642
之后，我开始计算激发态，命令行是：# opt td=(singlets,nstates=6) LC-wPBE/6-311+G(d,p) IOp(3/107=0176400000,3/108=0176400000)，
结果计算死掉了，倒数的几行信息是：
Excited State 6: Singlet-A 3.7095 eV 334.24 nm f=0.0000 <S**2>=0.000
136 -> 147 0.56479
136 -> 149 0.12890
137 -> 148 -0.17704
137 -> 150 -0.10062
140 -> 147 0.13137
142 -> 148 0.27314
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
Job cpu time: 1 days 6 hours 39 minutes 37.7 seconds.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
No func 3rd derivs with HSE.
Error termination via Lnk1e in /share/apps/g09/l914.exe at Wed Mar 1 17:37:26 2017.
File lengths (MBytes): RWF= 1842 Int= 0 D2E= 0 Chk= 79 Scr= 1
1.输入文件里命令行一行盛不下了，从其中某个0开始就到第二行了，这不会影响高斯计算吧？opt过程在第一轮就死掉了，不知道是什么原因
2. 不知道这是什么原因，为什么会出现一长串重复的报错信息，这些信息提示是什么意思？
3.我的激发态计算文件命令行写的对不对？错的话请问应该怎么改？
谢谢啦！
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发表于 Post on 2017-3-1 18:04:45
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楼主 Author
发表于 Post on 2017-3-2 06:00:09