title: Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations.
abstract: 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.
authors: Center for Nonlinear Studies, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: J A
authors: JA
authors: Bjorgaard
authors: National Technical University of Ukraine, KPI, 37 Peremogy Avenue, Building 7, Kiev 03056, Ukraine.
authors: V
authors: V
authors: Kuzmenko
authors: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: K A
authors: KA
authors: Velizhanin
authors: Center for Integrated Nanotechnologies, Center for Nonlinear Studies, and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: S
authors: S
authors: Tretiak