Supporting Information

The directory structure is the following:

[carbon|silicon|germanium]/[dft|tddft]/[1|2|3|4|5|6]/[a|c|n]

where:

1,2,3,4,5,6: is the number of rings in the acene (e.g. carbon/*/1/* corresponds to benzene),
dft, tddft: DFT simulation for ground state geometry optimization and properties or TD-DFT simulation for optical properties (neutral geometry only)
a,c,n: is the charge state, i.e. anion(-), cation(+), neutral

In addition, for DFT simulations, the total energies of anion, cation and neutral systems are summarized in file

[carbon|silicon|germanium]/[dft|tddft]/[1|2|3|4|5|6]/readme.txt
      

      

      TD-DFT transition data (symmetry, energy, oscillator strength) are summarized in
      files [carbon|silicon|germanium]/tddft-data.ods

(TD)-DFT Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-Acenes