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Sergey Yurchenko edited this page Oct 23, 2019 · 1 revision

Use the potential energy curves and (transition) dipole moment curves by Mostafanejad and Shayesteh CPL 551, 13 (2012) to compute a line list with Duo. Please note the change of units in Duo input.

To use Bohr (atomic units) for the grid points in the dipole, potential or any other section:

units bohr 

To use the dipole moment in atomic units (e a0):

units ea0 

To use both:

units bohr ea0

The nuclear spins are 0 and 0.5 for Mg and H, respectively.