From: B.W.H. van Beest <bwvb@xs...> - 2010-02-11 20:17:23
I would really appreciate it if somebody could explain how to use the
When I click the menu item in the Extenstion menu, I'm told that no
vibrations have been calculated.
Well, fair enough, but how do I do that?
Thanks in advance,
> When I click the menu item in the Extenstion menu, I'm told that no
> vibrations have been calculated.
> Well, fair enough, but how do I do that?
Several quantum chemistry formats have support for reading vibrational calculations. The basic idea uses Open Babel's OBVibrationData structure, which contains a vector of frequencies, intensities, and coordinate displacements.
I'd be happy to help you sketch out code if you're interested in integrating another program.