Animate the Vibrational Modes.
orca_pltvib this program is used in conjunction with gOpenMol, wxMacmolplt
or Chemcraft to produce animations or plots of vibrational modes following a frequency run.
The usage is simple and produce a 20 frames of animation.
Remember that there are 3N-1 vibrational modes, so to check the number of the frequency you want to
check, search in the output the VIBRATIONAL FREQUENCIES tag, and inspect
the number of the frequency.
Isoprene molecule has 13 atoms so 39-1 vibrational modes.
grep -A 38 'IR SPECTRUM' *out
#This will display in your screen all the vibrations.
orca_pltvib file.hess #freq
#Generates the .xyz to see de vibration mode.
scp usr@server:/path/to/isoprene.hess.v017.xyz .
#Download the xyz animation to visualize in wxmacmolplt.
[usr@server]$ ls
isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
[usr@server]$ grep -A38 'IR SPECT' isoprene.out
IR SPECTRUM
-------------
Mode freq(cm**-1)
-------------
6: 151.83 cm**-1
.
.
17: 935.31 cm**-1
.
19: 980.39 cm**-1
[usr@server]$ orca_pltvib isoprene.hess 17
This file is being recognized as a valid
Will plot 1 vibrations:
17
Creating: isoprene.hess.v017.xyz
[usr@server]$ ls
isoprene.gbw isoprene.out isoprene.xyz isoprene.hess isoprene.inp orca-4.2.0.pbs
isoprene.hess.v017.xyz
[emma@pople]$scp usr@148.xx.xx:/home/usr/isoprene/
isoprene.hess.v017.xyz .