Code Used:

LEVEL 8.0

INPUT:

The Level input file 40Ca-1H__XAB__model was used to produce the line lists, potential energy curves and dipole moment curves for the isotopologue 40Ca-1H.

Implementation:

The dipole moment curve (DMC) for CaH was generated ab initio em-ployingMOLPRO and different levels of theory. The potential energy and DMCs of CaH were computed using different levels of theory. To our knowledge a potential for CaH, to a satisfactory accuracy, does not exist in the literature. Because of this we built a new ‘spectroscopic’  potential energy curve (PEC)for this molecule using the MLR potential. Fitting to the exper-imental data requires a good initial estimate for the PEC, for whichour MRCI-Q/aug-cc-pV5Z potential was used.