Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory.
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.
Govind
Niranjan
N
Valiev
Marat
M
Jensen
Lasse
L
Kowalski
Karol
K