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December 12, 2019

17.0.010e only shows (3 N_atoms - 1) ... Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 17.X » 17.0.010e only shows (3 N_atoms - 1) vibrational modes « Previous Next »

Author Message
Andrew M. Rappe
Unregistered guest
Posted on Saturday, September 09, 2017 - 5:35 pm:   

WebMO's graphical display of vibrational modes and frequency lacks the highest-frequency mode consistently. GAMESS and Gaussian same behavior.

I found a work-around. In GAMESS raw output, edit the vibrational frequencies to create a (3 N_atoms +1 ) dummy mode frequency.

I hope this lets you find a bug so that all modes can be displayed right out of the box.

text/plainGAMESS output1.txt leads to one missing vibrational mode
output1.txt (94.6 k)

text/plainGAMESS output5.txt fixed so all vibrational modes displayed
output5.txt (94.7 k)

application/octet-streamdifffile highlighting 3 lines to edit to illustrate work-around
difffile (0.3 k)

image/tiffoutput1.tiff showing graphics with 11 modes for NH3 (wrong)
output1.tiff (508.2 k)

image/tiffoutput5.tiff showing graphics with 12 modes for NH3 (right)
output5.tiff (493.6 k)

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