Chemically Accurate 0-0 Energies with Not-so-Accurate Excited State Geometries

Journal of Chemical Theory and Computation
Pierre-François Loos, Denis Jacquemin

Abstract

Using a series of increasingly refined wave function methods able to tackle electronic excited states, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investigate the interplay between geometries and 0-0 energies. We show that, due to a strong and nearly systematic error cancelation between the vertical transition and geometrical reorganization energies, CC2 and CCSD structures can be used to obtain chemically accurate 0-0 energies, though the underlying geometries are rather far from the reference ones and would deliver significant errors for several chemical and physical properties. This indicates that obtaining 0-0 energies matching experiment does not demonstrate the quality of the underlying geometrical parameters. By computing CC3 total energies on CCSD structures, we model a large set of compounds (including radicals) and electronic transitions (including singlet-triplet excitations) and successfully reach chemical accuracy in a near systematic way. Indeed, for this particular set, we obtain a mean absolute error as small as 0.032 eV, chemical accuracy (error smaller than 1 kcal·mol-1 or 0.043 eV) being obtained in 80% of the cases. In only three cases out of more than 100 examples, the error exceeds 0.15 eV which is of ...Continue Reading

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Jul 10, 2012·Journal of Chemical Theory and Computation·Denis JacqueminBenedetta Mennucci
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Nov 16, 2017·Journal of Chemical Theory and Computation·Šimon BudzákDenis Jacquemin
Jan 25, 2018·Journal of Chemical Theory and Computation·Denis Jacquemin
Jun 9, 2018·Journal of Chemical Theory and Computation·Eric BrémondDenis Jacquemin
Jul 3, 2018·Journal of Chemical Theory and Computation·Pierre-François LoosDenis Jacquemin
Jul 25, 2018·The Journal of Chemical Physics·Anthony ScemamaPierre-François Loos
Aug 1, 2018·The Journal of Physical Chemistry Letters·Pierre-François LoosDenis Jacquemin
Aug 17, 2018·The Journal of Chemical Physics·Yann GarnironPierre-François Loos

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Citations

Apr 24, 2020·Journal of Computational Chemistry·Jun Wang, Bo Durbeej
Oct 17, 2019·The Journal of Chemical Physics·Emmanuel GinerPierre-François Loos
Oct 10, 2019·Physical Chemistry Chemical Physics : PCCP·Patricia Guevara-LevelDenis Jacquemin
Jan 26, 2021·Journal of Chemical Theory and Computation·Rudraditya SarkarDenis Jacquemin
Apr 30, 2021·Journal of Chemical Theory and Computation·Christof HolzerMax Kehry
May 8, 2020·Journal of Chemical Theory and Computation·Pierre-Francois LoosDenis Jacquemin
Dec 8, 2020·Journal of Chemical Theory and Computation·Bernhard Kretz, David A Egger
Sep 13, 2019·The Journal of Physical Chemistry. a·Changfeng Fang, Bo Durbeej
Dec 2, 2020·Journal of Chemical Theory and Computation·Amara ChraytehDenis Jacquemin
Aug 30, 2019·Journal of Chemical Theory and Computation·Robin GrotjahnMartin Kaupp
Jul 3, 2019·Journal of Chemical Theory and Computation·Cinthia SuellenDenis Jacquemin
May 29, 2019·Journal of Chemical Theory and Computation·Benjamin Helmich-Paris
Jan 9, 2020·The Journal of Physical Chemistry Letters·Pierre-François Loos, Denis Jacquemin
Mar 4, 2020·The Journal of Physical Chemistry Letters·Pierre-François LoosDenis Jacquemin
Jan 28, 2020·Journal of Chemical Theory and Computation·Pierre-François LoosDenis Jacquemin

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