Hi!
I also don't have script for that, but there is a way
to look at the les modes.
The output the aoforce with $les is already similar
to the g98 output. So, a quick and dirty way to visualize
the les mode would be to produce the g98 file manually.
First step use
aoforce2g98 input_file > output_file
to write the header and geometry in a file
Second step add frequency and normal modes
in a g98-like format to output_file.
The results of les will look something like this:
1 a eigenvalue = 8.340577850121733D-02 i. e. 1484.63 cm**(-1)
atom X Y Z
1 o 0.00000000 0.00000000 -0.07052541
2 h -0.42921479 0.00000000 0.55972114
3 h 0.42921479 0.00000000 0.55972114
reduced mass : 1.08253487400039 g/mol
In the g98-like format it looks like this:
1 2 3
?A ?A ?A
Frequencies -- 1484.6300 0.0000 0.0000
Red. masses -- 0.0000 0.0000 0.0000
Frc consts -- 0.0000 0.0000 0.0000
IR Inten -- 0.0000 0.0000 0.0000
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 8 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00
2 1 -0.43 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00
3 1 0.43 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00
You may pick any mode and put it at any position. Jmol should be able
to display that.
I hope that helps
Arnim
