Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

The Journal of Physical Chemistry Letters
Chad E HoyerLaura Gagliardi

Abstract

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

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Citations

Oct 27, 2016·The Journal of Chemical Physics·Haoyu S YuDonald G Truhlar
Nov 1, 2016·Journal of Molecular Modeling·Juan Sanz GarcíaJean-Louis Heully
Dec 22, 2016·Accounts of Chemical Research·Laura GagliardiJunwei Lucas Bao
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Feb 6, 2017·Journal of Chemical Theory and Computation·Shiela Pijeau, Edward G Hohenstein
Mar 17, 2017·The Journal of Physical Chemistry Letters·Denis JacqueminXavier Blase
Mar 18, 2017·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneGiacomo Prampolini
Dec 19, 2017·Chemical Society Reviews·Xavier BlaseDenis Jacquemin
Oct 9, 2019·The Journal of Chemical Physics·Olajumoke AdeyigaSamuel O Odoh
Jul 25, 2018·The Journal of Chemical Physics·Anthony ScemamaPierre-François Loos
Feb 17, 2018·The Journal of Chemical Physics·Samuel J StoneburnerLaura Gagliardi
Jan 19, 2020·Proceedings of the National Academy of Sciences of the United States of America·Ying WangXiao He
Dec 3, 2020·The Journal of Chemical Physics·Alberto FabrizioClemence Corminboeuf
Apr 17, 2021·Journal of Chemical Theory and Computation·Oinam Romesh Meitei, Nicholas J Mayhall
Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
May 7, 2021·Journal of Chemical Theory and Computation·Pierre-François LoosDenis Jacquemin
Jan 5, 2018·Journal of Chemical Theory and Computation·Prachi SharmaLaura Gagliardi
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Aug 26, 2021·Chemistry : a European Journal·Hannah KurzBirgit Weber

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