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1. Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules.

Author

Fukuda, Ryoichi and Ehara, Masahiro

Subjects
*EXCITED states, *CHROMOPHORES, *MACROCYCLIC compounds, *ORGANOMETALLIC compounds, *BASE pairs, *MOLECULAR orbitals
Abstract

The efficiency and accuracy of the perturbation-selection used in the symmetry-adapted cluster-configuration interaction (SAC-CI) calculations are investigated for several low-lying valence excited states of 21 medium-size molecules, including typical chromophores with heterocyclic macrocycles (free-base porphine, coumarin, indole, and BODIPY), nucleobases, amino acids (tyrosine and tryptophan), polycyclic aromatic hydrocarbons, and organometallics (ferrocene and Re(bpy) [ABSTRACT FROM AUTHOR]

Published
2014
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