Temperature in Vibrationally resolved spectra calculations

Questions
#1

As per the manual or the tutorial in forum itself, calculation has been done by keeping temperature to be 0K, but when I try to do the same calculation on my system all the intensities are zero. Is there any way I can deal with this issue ?

For reference

1 # Wavenumber/cm**-1 Wavelength/nm FC
2 0.10000000E+01 0.10000015E+08 0.00000000E+00
3 0.11000000E+02 0.90909223E+06 0.00000000E+00
4 0.21000000E+02 0.47619117E+06 0.00000000E+00
5 0.31000000E+02 0.32258112E+06 0.00000000E+00
6 0.41000000E+02 0.24390279E+06 0.00000000E+00
7 0.51000000E+02 0.19607872E+06 0.00000000E+00
8 0.61000000E+02 0.16393467E+06 0.00000000E+00
9 0.71000000E+02 0.14084528E+06 0.00000000E+00
10 0.81000000E+02 0.12345697E+06 0.00000000E+00
11 0.91000000E+02 0.10989027E+06 0.00000000E+00
12 0.10100000E+03 0.99010045E+05 0.00000000E+00
13 0.11100000E+03 0.90090221E+05 0.00000000E+00
14 0.12100000E+03 0.82644749E+05 0.00000000E+00
15 0.13100000E+03 0.76335989E+05 0.00000000E+00
16 0.14100000E+03 0.70922089E+05 0.00000000E+00
17 0.15100000E+03 0.66225262E+05 0.00000000E+00
18 0.16100000E+03 0.62111892E+05 0.00000000E+00
19 0.17100000E+03 0.58479617E+05 0.00000000E+00
20 0.18100000E+03 0.55248699E+05 0.00000000E+00
21 0.19100000E+03 0.52356097E+05 0.00000000E+00
22 0.20100000E+03 0.49751316E+05 0.00000000E+00

#2

I don’t have any idea what you’re doing here because you haven’t provided an input file. Try it with a small molecule (and small basis set) first, as a test. Also try any examples from the manual. Only then should you move on to your target molecule.

#3

Hello Prof. Herbert,

Here is the input file, I am trying to reproduce the result from example for ope spectra at T=0K

1 $molecule
2 0 2
3 C 1.4840482200 0.0000338155 0.0000000000
4 C 0.7160497031 0.0000524901 -1.2119311870
5 C -0.7159596058 0.0000542629 -1.2126930961
6 C -1.4043236629 0.0000543088 0.0000000000
7 C -0.7159596058 0.0000542629 1.2126930961
8 C 0.7160497031 0.0000524901 1.2119311870
9 C 2.8748450131 0.0000120580 0.0000000000
10 H 1.2370230923 0.0000896598 -2.1693859212
11 H -1.2717579173 0.0000412967 -2.1497435961
12 H -1.2717579173 0.0000412967 2.1497435961
13 H 1.2370230923 0.0000896598 2.1693859212
14 H 3.4346492051 0.0000003003 -0.9330758768
15 H 3.4346492051 0.0000003003 0.9330758768
16 F -2.7508602624 0.0000394216 0.0000000000
17 $end
18 $rem
19 jobtype opt
20 method b3lyp
21 basis def2-SVP
22 cis_state_deriv 1
23 cis_singlets true
24 cis_triplets false
25 cis_n_roots 10
26 sym_ignore true
27 $end
28
29 @@@
30
31 $molecule
32 read
33 $end
34
35 $rem
36 jobtype freq
37 method b3lyp
38 basis def2-SVP
39 cis_state_deriv 1
40 cis_singlets true
41 cis_triplets false
42 cis_n_roots 10
43 sym_ignore true
44 save_vibronic_params true ! save the vibronic parameter for later use
45 $end
46
47 @@@
48
49 $molecule
50 0 2
51 C 1.4566183503 0.0129101640 0.0000000000
52 C 0.7101644786 0.0081907583 -1.2185833193
53 C -0.6759989496 -0.0007979055 -1.2214548662
54 C -1.3520058015 -0.0052290244 0.0000000000
55 C -0.6759989496 -0.0007979055 1.2214548662
56 C 0.7101644786 0.0081907583 1.2185833193
57 C 2.8635151754 0.0218512897 0.0000000000
58 H 1.2491028005 0.0118050196 -2.1666316459
59 H -1.2458865325 -0.0044564748 -2.1504521674
60 H -1.2458865325 -0.0044564748 2.1504521674
61 H 1.2491028005 0.0118050196 2.1666316459
62 H 3.4244334505 0.0256959046 -0.9338584025
63 H 3.4244334505 0.0256959046 0.9338584025
64 F -2.7015919823 -0.0141481171 0.0000000000
65 $end
66
67 $rem
68 jobtype opt
69 method b3lyp
70 basis def2-SVP
71 sym_ignore true
72 $end
73
74 @@@
75
76 $molecule
77 read
78 $end
79
80 $rem
81 jobtype freq
82 method b3lyp
83 basis def2-SVP
84 sym_ignore true
85 vibronic_spectra 2 ! simulating OPE
86 $end
87
88 $vibronic
89 model 1 ! using the FC model
90 temperature 0. ! simulation temperature in K.
91 freq_range 1. 40000. 10.
92 time_range 1. 40000
93 damping 20.
94 $end
95

Thanks in advance