|Andrew M. Rappe
|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.
|GAMESS output1.txt leads to one missing vibrational mode|
output1.txt (94.6 k)
|GAMESS output5.txt fixed so all vibrational modes displayed|
output5.txt (94.7 k)
|difffile highlighting 3 lines to edit to illustrate work-around|
difffile (0.3 k)
|output1.tiff showing graphics with 11 modes for NH3 (wrong)|
output1.tiff (508.2 k)
|output5.tiff showing graphics with 12 modes for NH3 (right)|
output5.tiff (493.6 k)