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Issue 24, 2018
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COSMO-RI-ADC(2) excitation energies and excited state gradients

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Abstract

We present an implementation of analytic gradients for electronically excited states for the algebraic-diagrammatic construction through second order, ADC(2), in combination with the conductor-like screening model (COSMO) as an implicit solvent model. The implementation uses a post-SCF reaction field scheme for the coupling between the environment and the quantum system which retains the computational efficiency of the gas-phase RI-ADC(2) calculations. Applying this approach, we computed solvatochromic shifts for UV absorption and fluorescence transitions of 4-(N,N-dimethylamino)benzonitrile using equilibrium geometries for the ground and the first excited states optimized in the presence of acetonitrile as solvent. Furthermore, we investigated the excited state energies and geometries of the 2-iodobenzimidazolium·triflate ion pair in aqueous solution as an example where solvent effects have a large influence on the structure and the UV spectrum.

Graphical abstract: COSMO-RI-ADC(2) excitation energies and excited state gradients

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Publication details

The article was received on 29 Jan 2018, accepted on 19 Apr 2018 and first published on 20 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00643A
Citation: Phys. Chem. Chem. Phys., 2018,20, 16354-16363
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    COSMO-RI-ADC(2) excitation energies and excited state gradients

    S. Karbalaei Khani, A. Marefat Khah and C. Hättig, Phys. Chem. Chem. Phys., 2018, 20, 16354
    DOI: 10.1039/C8CP00643A

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