Q. Excited and ionized states of the porphyrin compounds

 

A. To calculate the absorption spectrum of porphyrin compounds, we recommend at least valence double-zeta plus polarization d-functions on C and N atoms. However, the effect of polarization function was not so significant in the low-lying singlet excited states. See our previous study published in J. Phys. Chem. A 102(10), 1843-1849 (1998).  For calculating the ionized states, we recommend including the polarization d-functions on C and N atoms.