Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.

doi:10.1063/1.4905828

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Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

Bjorgaard, J. A.·Kuzmenko, V.·Velizhanin, K. A.·Tretiak, S.

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Abstract

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS 74 ATOMIC AND MOLECULAR PHYSICS QM/MM TD-DFT TD-HF TD-SCF density functional theory eigenvalues excitation energies ground states polarizable continuum model random phase approximation solvation solvents state specific

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Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., Tretiak, S.. 2015-01-22. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. https://doi.org/10.1063/1.4905828

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