How to obtain spectroscopic constants using LEVEL16?

04 April 2019 1 10K Report

Hello everybody,

I need to compute spectroscopic constants (Omega_e, Omega_Xe, B_e, alpha_e etc.) and I would like to use LEVEL16 software (http://scienide2.uwaterloo.ca/%7Erleroy/LEVEL16/), because of its explicit control over the interpolation phase (results given by Psi4 or Molcas Vibrot were not precise enough for my needs).

The problem is, that I have no previous experience with it and it seems, that only centrifugal distortion constants are contained in the output (LCDC parameter according to the documentation http://scienide2.uwaterloo.ca/~rleroy/LEVEL16/Appendices.pdf).

So, do you know, if there's any way to obtain them? I'm especially interested in the vibrational constants Omega_e*.

Thank you very much for your help!

Ragad moufaq Tawafak

Sorry out of my scope.

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