Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

The Journal of Chemical Physics
Erik Donovan HedegårdHans Jørgen Aagaard Jensen

Abstract

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE...Continue Reading

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Citations

Dec 17, 2015·The Journal of Physical Chemistry. a·Mickaël HubertErik Donovan Hedegård
Apr 9, 2016·Journal of Chemical Theory and Computation·Mickaël HubertHans Jørgen Aa Jensen
Sep 3, 2016·The Journal of Chemical Physics·Joshua W HollettCameron Menzies
Aug 19, 2016·Journal of Chemical Theory and Computation·Erik D Hedegård, Markus Reiher
Sep 2, 2016·Journal of Chemical Theory and Computation·Morten Steen NørbyJacob Kongsted
Jun 8, 2017·Physical Chemistry Chemical Physics : PCCP·Jógvan Magnus Haugaard Olsen, Erik Donovan Hedegård
May 12, 2017·Journal of Chemical Theory and Computation·Erik Donovan HedegårdHans Jørgen Aagaard Jensen
Jun 24, 2017·Journal of Computational Chemistry·Dalibor HršakJacob Kongsted
Jul 16, 2016·Physical Chemistry Chemical Physics : PCCP·Nanna Holmgaard ListJacob Kongsted
Jun 10, 2018·The Journal of Chemical Physics·Erik Donovan HedegårdHans Jørgen Aagaard Jensen
Oct 3, 2019·The Journal of Chemical Physics·Erik Rosendahl KjellgrenHans Jørgen Aagaard Jensen
May 3, 2018·The Journal of Chemical Physics·Joshua W Hollett, Nicholas Pegoretti
Jun 9, 2020·The Journal of Chemical Physics·Jógvan Magnus Haugaard OlsenPatrick Norman
Jan 16, 2021·Journal of Chemical Theory and Computation·Germano GiulianiMassimo Olivucci
Oct 4, 2019·Journal of Chemical Theory and Computation·Maximilian ScheurerJacob Kongsted
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Feb 15, 2018·Journal of Chemical Theory and Computation·Dalibor HršakJacob Kongsted
Aug 22, 2017·Journal of Chemical Theory and Computation·Morten S NørbyJacob Kongsted
Sep 3, 2021·The Journal of Chemical Physics·Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen

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