Synopsis
We discuss the accuracy of various published ab initio calculations of highly excited Born-Oppenheimer bound and doubly excited states in diatomic molecules. We show that some of these results appear questionable and in a few cases even clearly unreliable, a fact which may also affect the prediction of collision cross sections based on such data. Our analysis uses Quantum Defect Theory scaling laws and is supported by variational R-matrix calculations. Some simple recipes are discussed, which may help users of ab initio quantum chemistry packages to assess the quality of their results.
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