Concerning on your wondered that, “why I persist in using LSDA for calculating the optical properties of all molecules?” which had shown in previous report. My reason used LSDA approximation because considering only the electronic results, when comparison is nearest with experimental result but incorrect for predicting the properties. From learn more about difference of exchange-correlation, it found that local spin density and generalized gradient approximations cannot describe bound excitonic states due to lack of an effective attractive Coulomb interaction between photo-excited electron and holes, which are not accurate enough for describing quasi-particles (such as excitons, phonons etc.) .In contrast, hybrid density functional, include long-rang non-local and non-adiabatic corrections in from of a fractions of exact exchange (Hartree-Fock), are able to reproduce the excitonic effects.
Therefore, authors have removed the optical absorption results of the TD-LSDA and instead by TD-B3LYP results in order to according with the ionization potential (IP) and electron affinity (EA) results have been obtained from the same method.