Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling
Michael J. G. Peach, David J. Tozer, J. Mol. Struct.: THEOCHEM, 914, 110–114, 2009.
The research for this paper was the first that I conducted after I had submitted my PhD thesis. It is our second follow-up to the Lambda paper, and was published in a special issue of J. Mol. Struct.: THEOCHEM devoted to applications in TDDFT. The ‘Lambda diagnostic’ was applied to the case of Rydberg excitation energies, where we systematically varied the overlap through basis-set exponent scaling. The results are fully consistent with the accuracy improvements seen in the description of Rydberg states achieved via the artificial confinement of electrons when small, non-diffuse basis sets are used.
Further information, including details of subsequent work in this area, can be found on the TDDFT diagnostic research page. For the abstract, and access to the full text, see below.