Analysis options for TDDFT implementation (excitation energies and polarizabilities)

Several options are available to obtain more detailed results than a few bare numbers for excitation energies, oscillator strengths, transition dipole moments, and (hyper)polarizabilities. For a zero-order understanding of which occupied and virtual orbitals play an important in the polarizability or intensity of an absorption peak,

it may be useful to know the values of the dipole matrix elements between (ground-state) occupied and virtual Kohn-Sham orbitals. If these dipole matrix elements are large for a particular occupied-virtual orbital pair, then this pair is almost certainly of great importance for the whole spectrum or polarizability. This information can be obtained by specifying somewhere in the input file (but NOT inside the RESPONSE or EXCITATION block keys):

DIPOLEMAT