Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

J Phys Chem A. 2009 May 28;113(21):6041-3. doi: 10.1021/jp902118k.

Abstract

We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBE0 functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

Publication types

  • Letter