[molpro-user] Spectroscopic parameters and plotting ???

Gerald Knizia knizia at theochem.uni-stuttgart.de
Mon Dec 13 12:02:11 GMT 2010

On Monday 13 December 2010 12:00, Łukasz Miądowicz wrote:
> What in what units are : BE, WEXE,   WEYE parameters ?

These data are given in wave numbers (cm^{-1}). The format corresponds to the 
data in Huber-Herzberg - Constants of Diatomic Molecules. You can convert 
them to other formats using constants like TOCM, TOEV, TOKJ, TOHZ etc defined 
in variables.registry (they are predefined in Molpro input).
Gerald Knizia

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