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

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.

[1] N. Kaltsoyannis,et al. Principles and Applications of Density Functional Theory in Inorganic Chemistry Ii , 2010 .

[2] D. Chong. Recent Advances in Density Functional Methods Part III , 2002 .