[molpro-user] DIATOMIC routine and harmonic potential

[Lorenzo Lodi]

Il 20/01/2014 14:23, Kucukbenli Emine ha scritto:
> Grazie mille Lorenzo! I also see that I have left out a 2*pi to
> compare with spectroscopic wavenumber.
> 
> Is there a page where I can find all Molpro default units? That
> would be very useful.
> 
Yes, section 8.8 of the manual
http://www.molpro.net/info/2012.1/doc/manual/node87.html

> And while on the topic, I realized that there is a command called
> "Frequencies".  For a diatomic molecule, is the vibrational
> frequency given by this program expected to be the same as the 
> "Diatomic" program's harmonic frequency w_e, assuming one inputs
> energies and bond lengths very close to equilibrium into Diatomic
> ?

I'm not entirely sure that they give _exactly_ the same frequencies
but certaintly they should give very similar results.

L.