8
$\begingroup$

I am trying to obtain the Raman spectra of a graphene structure using Gaussian. I used the input below, but when I did it, I got this error:

No perturbation frequencies on chk file.
Error termination via Lnk1e in /usr/local/g09/l101.exe at Fri Apr

I got this error using the following input:

%chk=go40r.chk 
%nproc=2 
#B3LYP/6-31+G(d,p) OPT=tight P GFINPUT POP(FULL, NBO) 

go40r

0 1
C  
C   1 B1
C   2 B2 1 A2
C   3 B3 2 A3 1 D3
C   4 B4 3 A4 2 D4
C   1 B5 2 A5 3 D5
C   2 B6 1 A6 3 D6
C   7 B7 2 A7 1 D7
C   8 B8 7 A8 2 D8
C   1 B9 2 A9 3 D9
C   4 B10 3 A10 2 D10
C   11 B11 4 A11 3 D11
C   12 B12 11 A12 4 D12
C   5 B13 4 A13 3 D13
C   7 B14 2 A14 1 D14
C   15 B15 7 A15 2 D15
C   16 B16 15 A16 7 D16
C   17 B17 16 A17 15 D17
C   18 B18 17 A18 16 D18
C   8 B19 7 A19 2 D19
C   20 B20 8 A20 7 D20
C   21 B21 20 A21 8 D21
C   22 B22 21 A22 20 D22
C   12 B23 11 A23 4 D23
C   24 B24 12 A24 11 D24
C   25 B25 24 A25 12 D25
C   26 B26 25 A26 24 D26
C   19 B27 18 A27 17 D27
C   28 B28 19 A28 18 D28
C   20 B29 8 A29 7 D29
C   30 B30 20 A30 8 D30
C   23 B31 22 A31 21 D31
C   32 B32 23 A32 22 D32
C   33 B33 32 A33 23 D33
C   34 B34 33 A34 32 D34
C   35 B35 34 A35 33 D35
C   36 B36 35 A36 34 D36
C   37 B37 36 A37 35 D37
C   38 B38 37 A38 36 D38
C   39 B39 38 A39 37 D39
H   35 B40 34 A40 33 D40
H   32 B41 23 A41 22 D41
H   33 B42 32 A42 23 D42
H   37 B43 36 A43 35 D43
H   25 B44 24 A44 12 D44
H   26 B45 25 A45 24 D45
H   28 B46 19 A46 18 D46
H   29 B47 28 A47 19 D47
H   18 B48 17 A48 16 D48
H   16 B49 15 A49 7 D49
H   30 B50 20 A50 8 D50
H   31 B51 30 A51 20 D51
H   21 B52 20 A52 8 D52
H   22 B53 21 A53 20 D53
H   39 B54 38 A54 37 D54
H   40 B55 39 A55 38 D55

B1        1.41177
B2        1.41295
A2      119.98439
B3        1.41285
A3      120.02300
D3      359.88058
B4        1.41175
A4      119.99057
D4      359.77830
B5        1.41290
A5      119.99238
D5        0.34142
B6        1.41290
A6      120.01912
D6      179.95462
B7        1.41414
A7      120.03930
D7      359.80024
B8        1.41358
A8      119.94352
D8      359.90509
B9        1.41300
A9      120.01294
D9      180.34989
B10        1.41296
A10      119.99598
D10      179.76786
B11        1.41413
A11      120.03734
D11      179.89294
B12        1.41354
A12      119.94769
D12      359.82161
B13        1.41292
A13      120.01970
D13      180.29457
B14        1.41129
A14      119.97589
D14      179.83498
B15        1.40285
A15      119.35258
D15        0.29996
B16        1.40322
A16      121.32382
D16      359.93274
B17        1.40332
A17      121.27813
D17      179.71361
B18        1.40273
A18      121.32569
D18      179.87613
B19        1.41278
A19      120.06092
D19      179.95552
B20        1.40107
A20      119.33056
D20      179.80615
B21        1.39666
A21      120.67180
D21      359.96428
B22        1.40103
A22      120.67762
D22        0.15329
B23        1.41286
A23      120.05583
D23      179.84519
B24        1.40105
A24      119.32316
D24      179.87580
B25        1.39659
A25      120.68072
D25      359.92279
B26        1.40104
A26      120.67254
D26        0.14721
B27        1.40158
A27      121.36287
D27      179.84608
B28        1.39652
A28      120.74632
D28      179.81120
B29        1.40059
A29      119.27195
D29      359.83159
B30        1.39666
A30      120.65210
D30        0.22528
B31        1.40061
A31      121.39961
D31      179.91178
B32        1.39654
A32      120.65205
D32      180.22200
B33        1.40147
A33      120.74964
D33      359.91459
B34        1.40284
A34      121.36854
D34      179.81197
B35        1.40327
A35      121.32627
D35      179.85391
B36        1.40328
A36      121.27870
D36      179.88190
B37        1.40275
A37      121.32814
D37      179.71558
B38        1.40142
A38      121.36666
D38      179.99510
B39        1.39656
A39      120.74836
D39      179.71837
B40        1.08867
A40      119.29257
D40      359.88468
B41        1.08779
A41      120.47089
D41        0.14693
B42        1.08792
A42      118.78881
D42      179.92492
B43        1.08877
A43      119.37359
D43      359.79177
B44        1.08786
A44      120.45392
D44      179.97938
B45        1.08779
A45      118.86254
D45      180.07978
B46        1.08788
A46      120.46344
D46      359.81812
B47        1.08776
A47      118.87953
D47      179.99486
B48        1.08871
A48      119.37453
D48      359.85308
B49        1.08873
A49      119.29517
D49      179.86108
B50        1.08778
A50      120.47105
D50      180.14583
B51        1.08784
A51      118.79021
D51      179.91749
B52        1.08778
A52      120.46471
D52      180.03631
B53        1.08777
A53      118.86016
D53      180.08633
B54        1.08797
A54      120.46401
D54      359.77153
B55        1.08782
A55      118.87871
D55      180.04494 

--Link1--
%chk=go40r.chk 
%nproc=2 
#p B3LYP/6-31+G(d,p) scf=xqc  
geom=allcheck int=ultrafine freq=raman CPHF=(RdFreq,Grid=Ultrafine)

What am I doing wrong?

$\endgroup$
8
$\begingroup$

Since you include the command cphf=RdFreq, Gaussian expects you to have entered a perturbation frequency after the rest of the input. You need to specify a frequency in order to compute dynamic properties. Here is how it would look for your case. Note you can specify the perturbation in a couple different units (nm, au,etc).

--Link1--
%chk=go40r.chk 
%nproc=2 
#p B3LYP/6-31+G(d,p) scf=xqc  
geom=allcheck int=ultrafine freq=raman CPHF=(RdFreq,Grid=Ultrafine)

589nm

You could remove this keyword and just compute static Raman scattering activities if you don't have a particular perturbation in mind. However, if you are trying to compare with an experiment and compute a matching Raman intensity, you need to include the incident light frequency used by the spectrometer, since the intensities have an $\nu_L^4$ dependence on the frequency of the laser used.

$\endgroup$
3
  • $\begingroup$ So, let me see if i understood. If i want to obtain the whole spectra, which means that i have to compute all the raman scaterring activities, i should remove the command "CPHF=RdFreq", right? $\endgroup$
    – Bruno
    Apr 24 at 17:03
  • $\begingroup$ Either remove it or add a frequency at the end of your input. The theory of this is discussed a bit on Chem SE $\endgroup$
    – Tyberius
    Apr 24 at 17:27
  • $\begingroup$ Thank you very much Tyberius, i'll proceed as you recommended! $\endgroup$
    – Bruno
    Apr 24 at 17:40

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.