Game of basis sets pinpointing charge transfer states: example for LiH.

Considering the LiH case study, a semi-quantitative approach is presented to locate the energy and interatomic ranges of charge transfer states. Using basis sets of increasing size, it is shown how their effect on the quality of description of neutral and anionic hydrogen can be used to determine the ionic nature of the ground and excited electronic states. The results are satisfactorily compared to those obtained from the permanent dipole moment analysis. [ABSTRACT FROM AUTHOR]