Redesign of the DFT/MRCI Hamiltonian

The Journal of Chemical Physics
Igor LyskovChristel M Marian

Abstract

The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns out, the method fails to treat bi-chromophores owing to the strong dependence of the parameters on the excitation class. In this work, we present an alternative form of correcting the matrix elements of a MRCI Hamiltonian which is built from a Kohn-Sham set of orbitals. It is based on the idea of constructing individual energy shifts for each of the state functions of a configuration. The new parameterization is spin-invariant and incorporates less empirism compared to the original formulation. By utilizing damping techniques together with an algorithm of selecting important configurations for treating static electron correlation, the high computational efficiency has been preserved. The robustness of the original and redesigned Hamiltonians has been tested on experimentally known vertical excitation energies of organic molecules yielding similar statistics for the two parameterizations. Besides that, our new formulation is free...Continue Reading

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Citations

Jul 28, 2016·The Journal of Physical Chemistry. a·Shuming Bai, Mario Barbatti
Aug 4, 2016·The Journal of Physical Chemistry. a·A KomaindaH Köppel
Aug 5, 2016·The Journal of Physical Chemistry. B·J Dominik SpiegelChristel M Marian
Aug 30, 2016·The Journal of Physical Chemistry. B·Ramona MundtPeter Gilch
Aug 21, 2016·The Journal of Physical Chemistry Letters·Evgenii TitovPeter Saalfrank
Jan 21, 2017·Physical Chemistry Chemical Physics : PCCP·Igor LyskovChristel M Marian
Jun 22, 2017·Physical Chemistry Chemical Physics : PCCP·Riccardo SpeziaBenedetta Mennucci
Feb 1, 2018·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Elena ZverevaAntonio Monari
Apr 4, 2018·Chemical Communications : Chem Comm·T J PenfoldA P Monkman
Feb 20, 2019·Physical Chemistry Chemical Physics : PCCP·Anna ReiffersPeter Gilch
Jul 2, 2019·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Juanjuan HeAdelia J A Aquino
Jul 10, 2018·The Journal of Chemical Physics·S ThompsonT J Penfold
May 6, 2017·Physical Chemistry Chemical Physics : PCCP·Shuming Bai, Mario Barbatti
Nov 5, 2019·The Journal of Chemical Physics·Simon P NevilleMichael S Schuurman
Feb 28, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Javier Sanz-RodrigoJuan-Carlos Sancho-García
Mar 23, 2020·The Journal of Chemical Physics·Simon P NevilleMichael S Schuurman
Nov 17, 2016·The Journal of Chemical Physics·Ljiljana StojanovićMario Barbatti
Mar 21, 2019·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Marko KojićMihajlo Etinski
Sep 11, 2019·Physical Chemistry Chemical Physics : PCCP·Adrian Heil, Christel M Marian
Nov 23, 2017·The Journal of Chemical Physics·Adrian Heil, Christel M Marian
Oct 20, 2020·Physical Chemistry Chemical Physics : PCCP·Nora LüdtkeChristel M Marian
Feb 3, 2021·Physical Chemistry Chemical Physics : PCCP·Angela Rodriguez-SerranoChristel M Marian
Jan 31, 2021·The Journal of Chemical Physics·Daniel C A ValenteThiago M Cardozo
Mar 1, 2021·The Journal of Chemical Physics·Robert A ShawSalvy P Russo
Apr 22, 2021·The Journal of Physical Chemistry. B·Felix WitteBeate Paulus
Nov 3, 2020·The Journal of Physical Chemistry. a·Anja RöderMarc Briant
Nov 8, 2017·The Journal of Physical Chemistry Letters·Jelena Föller, Christel M Marian
Jul 17, 2020·Journal of Chemical Theory and Computation·Zexing Qu, Yingjin Ma
May 17, 2018·Chemical Reviews·Rachel Crespo-Otero, Mario Barbatti
Jul 25, 2018·Chemical Reviews·Hans LischkaMario Barbatti
Mar 21, 2018·Chemical Reviews·Thomas J PenfoldChristel M Marian
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Jun 24, 2020·The Journal of Physical Chemistry. a·Daniil Khokhlov, Aleksandr Belov
Sep 29, 2018·The Journal of Physical Chemistry Letters·Y OlivierD Beljonne

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