Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution

The Journal of Chemical Physics
R CammiHiroshi Nakatsuji

Abstract

In this paper we present the theory and implementation of the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method, including the solvent effect, using the polarizable continuum model (PCM). The PCM and SAC/SAC-CI were consistently combined in terms of the energy functional formalism. The excitation energies were calculated by means of the state-specific approach, the advantage of which over the linear-response approach has been shown. The single-point energy calculation and its analytical energy derivatives are presented and implemented, where the free-energy and its derivatives are evaluated because of the presence of solute-solvent interactions. We have applied this method to s-trans-acrolein and metylenecyclopropene of their electronic excitation in solution. The molecular geometries in the ground and excited states were optimized in vacuum and in solution, and both the vertical and adiabatic excitations were studied. The PCM-SAC/SAC-CI reproduced the known trend of the solvent effect on the vertical excitation energies but the shift values were underestimated. The excited state geometry in planar and nonplanar conformations was investigated. The importance of using state-spe...Continue Reading

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Citations

Sep 29, 2011·Physical Chemistry Chemical Physics : PCCP·Kristian SneskovJacob Kongsted
Jun 15, 2011·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Mar 5, 2014·The Journal of Chemical Physics·R Cammi
Jul 5, 2011·The Journal of Chemical Physics·Marco CaricatoMichael J Frisch
Mar 17, 2011·The Journal of Chemical Physics·Kristian SneskovOve Christiansen
Feb 12, 2015·The Journal of Chemical Physics·Franca Maria FlorisClaudio Amovilli
Nov 18, 2015·Journal of Chemical Theory and Computation·Denis JacqueminXavier Blase
Jul 30, 2015·The Journal of Physical Chemistry. B·Tobias Schwabe
May 2, 2016·The Journal of Chemical Physics·Filippo Lipparini, Benedetta Mennucci
Feb 2, 2015·The Journal of Chemical Physics·J A BjorgaardS Tretiak
Jan 24, 2015·The Journal of Chemical Physics·Iurii TimrovStefano Baroni
Dec 16, 2016·Journal of Chemical Theory and Computation·Sijin RenMarco Caricato
Sep 17, 2013·Journal of Computational Chemistry·Masahiro EharaIlaria Ciofini
Jan 9, 2017·Journal of Molecular Modeling·Julien RacineStéphane Humbel
Aug 26, 2018·Journal of Computational Chemistry·Takafumi ShiraogawaMasahiro Ehara
Sep 11, 2012·Journal of Chemical Theory and Computation·Tobias SchwabeChristof Hättig
Jul 9, 2013·Journal of Chemical Theory and Computation·Marco CaricatoVincenzo Barone
Dec 16, 2016·The Journal of Physical Chemistry. a·Rebecca L GiesekingGeorge C Schatz
Feb 12, 2013·Journal of Chemical Theory and Computation·Bernd Lunkenheimer, Andreas Köhn
Dec 10, 2013·Journal of Chemical Theory and Computation·Riccardo Guareschi, Claudia Filippi
Nov 13, 2012·Journal of Chemical Theory and Computation·Marco Caricato
Nov 19, 2015·Journal of Chemical Theory and Computation·Benedetta MennucciDenis Jacquemin
Dec 11, 2012·Journal of Chemical Theory and Computation·Marco Caricato
Nov 20, 2015·Journal of Chemical Theory and Computation·Riccardo GuareschiClaudia Filippi

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Software Mentioned

SAC
CI
GAUSSIAN
SD
R

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