Abstract
Theoretical description of excited states of molecules is still not a routine issue, and searching for methods best suited for this purpose is still an open problem. The molecular calculations are performed using the CASSCF/CASPT2 method for the potential energy curves of the ground and excited states of NaLi molecule. The derived spectroscopic constants are compared with the results of the MR FSCC and PP methods and with the experimental values. The relativistic infinite-order two-component (IOTC) method is used to show its proper convergence to the nonrelativistic limit.
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