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- W4253920797 abstract "<div><div><div><p>We present the derivation and implementation of complex, frequency-dependent polarizabilities for excited states using the algebraic-diagrammatic construction for the polarization propagator (ADC) and its intermediate state representation (ISR). Based on the complex polarizability we evaluate C<sub>6</sub> dispersion coefficients for excited states. The methodology is implemented up to third order in perturbation theory in the Python-driven adcc toolkit for the development and application of ADC methods. We exemplify the approach using small model systems and compare it to results from coupled-cluster theory and from experiments.</p></div></div></div>" @default.
- W4253920797 created "2022-05-12" @default.
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- W4253920797 date "2020-05-14" @default.
- W4253920797 modified "2023-10-14" @default.
- W4253920797 title "Complex Excited State Polarizabilities in the ADC/ISR Framework" @default.
- W4253920797 doi "https://doi.org/10.26434/chemrxiv.12179289" @default.
- W4253920797 hasPublicationYear "2020" @default.
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