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

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.

Authors:
 [1];  [2];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. National Technical Univ. of Ukraine, Kiev (Ukraine)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1236613
Alternate Identifier(s):
OSTI ID: 1420476
Report Number(s):
LA-UR-14-28415
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US1600420
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solvents; eigenvalues; ground states; density functional theory; excitation energies; solvation; QM/MM; TD-SCF; polarizable continuum model; state specific; random phase approximation; TD-HF; TD-DFT

Citation Formats

Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. United States: N. p., 2015. Web. doi:10.1063/1.4905828.
Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., & Tretiak, S. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. United States. doi:10.1063/1.4905828.
Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Thu . "Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations". United States. doi:10.1063/1.4905828. https://www.osti.gov/servlets/purl/1236613.
@article{osti_1236613,
title = {Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations},
author = {Bjorgaard, J. A. and Kuzmenko, V. and Velizhanin, K. A. and Tretiak, S.},
abstractNote = {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.},
doi = {10.1063/1.4905828},
journal = {Journal of Chemical Physics},
number = 4,
volume = 142,
place = {United States},
year = {2015},
month = {1}
}

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