[molpro-user] DIATOMIC routine and harmonic potential
emine.kucukbenli at epfl.ch
Mon Jan 20 14:23:45 GMT 2014
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.
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 ?
Many thanks again,
emine kucukbenli, postdoc @ theos, epfl, switzerland
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