Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4905828
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Funding
- U.S. Department of Energy through the Los Alamos National Laboratory (LANL) LDRD Program
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Nonlinear Studies (CNLS)
- Center for Integrated Nanotechnology (CINT) at LANL
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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. (C) 2015 AIP Publishing LLC.
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