Journal of Chemical Physics, Vol.106, No.15, 6449-6455, 1997
Similarity Transformed Equation-of-Motion Coupled-Cluster Study of Ionized, Electron Attached, and Excited-States of Free-Base Porphin
The newly developed similarity transformed equation-of-motion coupled-cluster (STEOM-CC) method and its perturbative analog (STEOM-PT) are applied to obtain ionization potentials, electron affinities and singlet and triplet excitation energies of free base porphin. STEOM-CC results are found to agree nicely with the available experimental data. Ground-state correlation is not described adequately in lowest order of perturbation theory, although STEOM-PT results qualitatively agree with the infinite order STEOM-CC results. The STEOM computational strategy is operationally like CI singles for excited states, which leads to exceptional efficiency.