Ah, it appears
vibration n
simply sets the SPEED of the vibration, not the magnitude.
NOW, it WOULD be nice to have the vibration speed as well, but magnitude is more important....
and I can't get vectors working. So this must have to do with the vector business.
Bob
Miguel wrote:
Bob asked:
Miguel, do you have a simple example of an xyz file that specifies vibration vectors?
Unfortunately not.
There is a samples/xyz/cs2.xyz ... but I don't trust it ... I don't think it is correct.
And the only way I would know how to create one is by looking at a gaussian file and creating the .xyz file by hand.
Maybe someone else knows how to do this and could contribute a simple molecule with vibrations ...
Miguel
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