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- W2224860364 abstract "A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models." @default.
- W2224860364 created "2016-06-24" @default.
- W2224860364 creator A5017686746 @default.
- W2224860364 creator A5045130376 @default.
- W2224860364 date "2016-01-07" @default.
- W2224860364 modified "2023-09-24" @default.
- W2224860364 title "Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems" @default.
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- W2224860364 doi "https://doi.org/10.1063/1.4939222" @default.
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