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December 12, 2019

Vibration mode symmetry from GAMESS Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 18.X » Vibration mode symmetry from GAMESS « Previous Next »

Author Message
Paul Siders
Unregistered guest
Posted on Monday, April 01, 2019 - 1:50 pm:   

Job 504183 on the WebMO demo server shows this problem.
A frequency calculation for cyclopropenyl cation in D3h using GAMESS gives the correct vibrations and symmetries in the raw output. The WebMO "view job" screen lists the frequencies correctly but gives some an incorrect symmetry label. This problem stands out because two nondegenerate modes are labeled E' and E''.
1 A2" 886.68 1.03182
2 E' 1059.76 0.27743
3 E' 1059.76 0.27743
4 A2' 1124.46 0.00000
5 E'' 1124.46 0.00000
6 E'' 1205.00 0.00000
7 A2" 1480.31 3.67890
8 E' 1480.31 3.67890

application/octet-streamC3H3cation input
input.inp (0.3 k)

raw output log
application/octet-streamC3H3 cation log
output.log (127.2 k)

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