  The potential of mean-field decomposition techniques in interpreting
electronic transitions in molecules is explored, particularly, the usefulness
of these for offering computational signatures of different classes of such
excitations. When viewed as a conceptual lens for this purpose, decomposed
results are presented for ground- and excited-state energies and dipole moments
of selected prototypical organic dyes, and the discrete nature of these
properties as well as how they change upon transitioning from one state to
another is analyzed without recourse to a discussion based on the involved
molecular orbitals. On the basis of results obtained both with and without an
account of continuum solvation, our work is further intended to shed new light
on practical and pathological differences in between various functional
approximations in orbital-optimized Kohn-Sham density functional theory for
excited states, equipping practitioners and developers in the field with new
probes and possible validation tools.

Chemical Physics