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MgH line list
Sergey Yurchenko edited this page Oct 23, 2019
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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.