I am studying the complexation of Eu(III) with aminoacids like picolinates in aqueous solutions by luminescence spectroscopy. I found experimentally the variations in intensity of the transitions of Eu(III) on complexation with picolinates. The same i wish to know by theory also. Please suggest the best methodology and / or functionals to calculate the luminescence spectra of europium in presence of complexing agents by theory.

Thanks in advance for all the responses.