Ab initio study on potential energy curves of electronic ground and excited states of 40CaH+ molecule

► We calculated the electronic ground and excited states of CaH+ molecule. ► The cc-pV5Z basis set was used at the non-relativistic MS-CASPT2 level of theory. ► We obtained potential energy, spectroscopic constants, and transition dipole moments. ► Using the data, we discuss transition probability in LIF spectroscopy. ► Most probable candidate state for LIF is the 21Σ excited state.