Dear Colleagues,
Many thanks for making the Avogadro!
May I ask if there will be updates with ORCA vibration modes illustration. I have tested the ORCA 5.0.3 output vs Avogadro 1.97, it does not seem to work, might be a change of formating which Avogadro looks for.
right now if we compute with NumFreq option and look for Raman and or IR the output looks like shown below. Well there is quite a bit of information for the modes. It would be nice to have back the Avogadro showing the vibrational modes as output of ORCA. I would be happy to help with examples of calculation output.
IR SPECTRUM
Mode freq eps Int T2 TX TY TZ
cm-1 L/(mol*cm) km/mol a.u.
6: 58.92 0.000258 1.30 0.001368 ( 0.024536 0.010760 0.025490)
7: 192.23 0.008893 44.94 0.014437 (-0.019753 0.084199 -0.083409)
8: 231.45 0.000390 1.97 0.000525 (-0.007976 -0.017928 0.011841)
9: 247.05 0.003732 18.86 0.004714 (-0.017017 -0.062661 -0.022325)
10: 323.31 0.005325 26.91 0.005140 ( 0.009679 -0.013205 -0.069800)
11: 353.09 0.010150 51.29 0.008970 ( 0.029013 0.069947 0.056887)
12: 393.10 0.001644 8.31 0.001305 ( 0.033934 0.003869 0.011765)
13: 533.12 0.000674 3.40 0.000394 (-0.012002 0.014343 -0.006669)
14: 673.21 0.002810 14.20 0.001303 ( 0.006277 -0.024013 0.026202)
15: 763.80 0.001639 8.28 0.000670 ( 0.008807 0.018264 0.016083)
16: 905.40 0.000433 2.19 0.000149 ( 0.005096 0.003500 -0.010535)
17: 1070.94 0.007368 37.24 0.002147 (-0.034660 -0.022541 -0.020920)
18: 1127.16 0.012183 61.57 0.003373 ( 0.042420 0.029165 0.026889)
19: 1216.53 0.001472 7.44 0.000378 (-0.009434 0.014640 -0.008618)
20: 1302.73 0.002917 14.74 0.000699 (-0.001797 -0.017771 -0.019489)
21: 1350.47 0.001259 6.36 0.000291 (-0.004925 -0.012185 -0.010867)
22: 1372.55 0.012090 61.10 0.002749 ( 0.043161 -0.029422 -0.004510)
23: 1484.95 0.000798 4.03 0.000168 ( 0.011276 -0.004627 0.004366)
24: 1560.62 0.029798 150.59 0.005959 ( 0.071929 -0.023969 -0.014498)
25: 1603.17 0.005228 26.42 0.001018 (-0.031143 -0.005244 -0.004494)
26: 1683.09 0.000818 4.13 0.000152 (-0.010859 0.005064 0.002835)
27: 1726.41 0.000074 0.37 0.000013 ( 0.001337 0.000673 -0.003341)
28: 1825.87 0.000554 2.80 0.000095 (-0.001507 -0.004567 0.008462)
29: 1829.36 0.000512 2.59 0.000087 ( 0.009169 -0.001811 0.000043)
30: 1989.74 0.002109 10.66 0.000331 ( 0.011337 -0.006534 -0.012631)
31: 2149.73 0.013251 66.97 0.001924 (-0.025348 -0.025317 0.025300)
32: 3566.09 0.000092 0.47 0.000008 ( 0.000470 0.002663 0.000860)
33: 3621.07 0.000737 3.72 0.000064 (-0.005432 0.003582 0.004600)
34: 3749.91 0.000062 0.31 0.000005 ( 0.001642 -0.001030 0.001193)
35: 3752.95 0.000043 0.22 0.000004 (-0.001127 -0.000193 0.001495)
36: 3905.72 0.000592 2.99 0.000047 (-0.000828 0.006669 0.001470)
37: 4093.62 0.000108 0.54 0.000008 (-0.001386 0.001906 -0.001630)
38: 4272.90 0.001813 9.16 0.000132 ( 0.005095 -0.008551 0.005775)
- The epsilon (eps) is given for a Dirac delta lineshape.
** The dipole moment derivative (T) already includes vibrational overlap.
RAMAN SPECTRUM
Mode freq (cm**-1) Activity Depolarization
6: 58.92 0.629859 0.749834
7: 192.23 2.367623 0.723697
8: 231.45 0.098001 0.733356
9: 247.05 0.636183 0.682425
10: 323.31 3.228641 0.747560
11: 353.09 2.745251 0.715496
12: 393.10 1.200891 0.727425
13: 533.12 2.565470 0.240030
14: 673.21 1.425069 0.704118
15: 763.80 0.612920 0.214621
16: 905.40 6.944760 0.076979
17: 1070.94 6.168618 0.481675
18: 1127.16 3.687659 0.741553
19: 1216.53 6.517942 0.674759
20: 1302.73 5.320180 0.704151
21: 1350.47 5.105320 0.749753
22: 1372.55 2.068664 0.538449
23: 1484.95 9.804425 0.588323
24: 1560.62 6.472619 0.626007
25: 1603.17 9.020539 0.711572
26: 1683.09 5.783438 0.731033
27: 1726.41 2.326454 0.671885
28: 1825.87 14.508902 0.749220
29: 1829.36 12.888082 0.749994
30: 1989.74 9.779318 0.701356
31: 2149.73 6.149663 0.371623
32: 3566.09 37.383545 0.019121
33: 3621.07 34.786440 0.376057
34: 3749.91 30.257452 0.747566
35: 3752.95 22.718256 0.729409
36: 3905.72 46.171257 0.122127
37: 4093.62 27.360825 0.730927
38: 4272.90 38.772917 0.289112