计算化学公社

标题: 优化长程校正泛函w参数后计算激发态异常died [打印本页]

作者
Author: 万卷书万里路 时间: 2017-3-1 18:04
标题: 优化长程校正泛函w参数后计算激发态异常died
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！

作者
Author: superrice 时间: 2017-3-1 18:21
No func 3rd derivs with HSE.
LC-wPBE没有三阶导数，不能做TD OPT

作者
Author: 万卷书万里路 时间: 2017-3-1 20:20

superrice 发表于 2017-3-1 18:21
No func 3rd derivs with HSE.
LC-wPBE没有三阶导数，不能做TD OPT

谢谢老师！
那有wb97xd可以吗，怎么能知道哪些泛函有三阶导数可以做 td opt？

作者
Author: sobereva 时间: 2017-3-2 06:00

万卷书万里路发表于 2017-3-1 20:20
谢谢老师！
那有wb97xd可以吗，怎么能知道哪些泛函有三阶导数可以做 td opt？

你一试便知

作者
Author: 万卷书万里路 时间: 2017-3-2 14:52

sobereva 发表于 2017-3-2 06:00
你一试便知

好的，试过了，谢谢老师！

作者
Author: 哆啦哆啦 时间: 2018-7-17 10:26
推荐一下可以算激发态的长程校正泛函？

作者
Author: sobereva 时间: 2018-7-17 13:55

哆啦哆啦发表于 2018-7-17 10:26
推荐一下可以算激发态的长程校正泛函？

CAM-B3LYP极为常用
最理想的是自己调的
具体的看
乱谈激发态的计算方法
http://sobereva.com/265
优化长程校正泛函w参数的简便工具optDFTw
http://sobereva.com/346

欢迎光临计算化学公社 (http://bbs.keinsci.com/)