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Title

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Authors
Prager, Stefan
Dreuw, Andreas
Published in Journal of Chemical Physics. 2016, vol. 144, no. 20, p. 204103
Abstract The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Construction (ADC) scheme for the polarization propagator for describing environmental effects on electronically excited states is presented. Two different ways of interfacing and expressing the so-called embedding operator are introduced. The resulting excited states are compared with supermolecular calculations of the total system at the ADC(2) level of theory. Molecular test systems were chosen to investigate molecule–environment interactions of varying strength from dispersion interaction up to multiple hydrogen bonds. The overall difference between the supermolecular and the FDE-ADC calculations in excitation energies is lower than 0.09 eV (max) and 0.032 eV in average, which is well below the intrinsic error of the ADC(2) method itself.
Keywords Excitation energiesHydrogen bondingWave functionsRydberg statesBasis sets
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Research group Groupe Wesolowski
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PRAGER, Stefan et al. First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order. In: Journal of Chemical Physics, 2016, vol. 144, n° 20, p. 204103. https://archive-ouverte.unige.ch/unige:84472

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Deposited on : 2016-06-13

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