TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: chburger on September 06, 2008, 10:05:54 PM

Title: aoforce2g98: visualize lowest eigenvalue search ($les) vibrational mode?
Post by: chburger on September 06, 2008, 10:05:54 PM

I would like to know whether some has a modified version of aoforce2g98
to vizualize vibrational modes obtained by the lowest eigenvalue search ($les)?

Title: Re: aoforce2g98: visualize lowest eigenvalue search ($les) vibrational mode?
Post by: Arnim on November 01, 2008, 12:09:36 PM

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

Title: Re: aoforce2g98: visualize lowest eigenvalue search ($les) vibrational mode?
Post by: mpjohans on November 01, 2008, 05:15:11 PM

Hello!

You can use the aoforce2g94 script, available via the link below. It works with $les, and produces output compatible with at least Jmol, Molekel and Molden. I recently updated it to extract also the symmetry labels of the modes.

http://www.iki.fi/~mpjohans/scripts (http://www.iki.fi/~mpjohans/scripts)

Have a nice day,
    Mikael J.

Title: Re: aoforce2g98: visualize lowest eigenvalue search ($les) vibrational mode?
Post by: CharlesG on October 14, 2015, 10:47:38 AM

http://www.helsinki.fi/~mpjohans/scripts/aoforce2g94.py also works for Turbomole 7.0 and molden 5.2, I just tried it
thanks