MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Chemical Science
Haoyu S YuDonald G Truhlar

Abstract

Kohn-Sham density functionals are widely used; however, no currently available exchange-correlation functional can predict all chemical properties with chemical accuracy. Here we report a new functional, called MN15, that has broader accuracy than any previously available one. The properties considered in the parameterization include bond energies, atomization energies, ionization potentials, electron affinities, proton affinities, reaction barrier heights, noncovalent interactions, hydrocarbon thermochemistry, isomerization energies, electronic excitation energies, absolute atomic energies, and molecular structures. When compared with 82 other density functionals that have been defined in the literature, MN15 gives the second smallest mean unsigned error (MUE) for 54 data on inherently multiconfigurational systems, the smallest MUE for 313 single-reference chemical data, and the smallest MUE on 87 noncovalent data, with MUEs for these three categories of 4.75, 1.85, and 0.25 kcal mol-1, respectively, as compared to the average MUEs of the other 82 functionals of 14.0, 4.63, and 1.98 kcal mol-1. The MUE for 17 absolute atomic energies is 7.4 kcal mol-1 as compared to an average MUE of the other 82 functionals of 34.6 kcal mol-1...Continue Reading

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Citations

Jul 26, 2018·Chemistry : a European Journal·Ashim NandiSebastian Kozuch
Oct 4, 2018·Journal of Computational Chemistry·Christine E SchulzDimitrios A Pantazis
Nov 15, 2018·Physical Chemistry Chemical Physics : PCCP·Alhadji MalloumJeanet Conradie
Nov 6, 2018·Physical Chemistry Chemical Physics : PCCP·Linyao ZhangShaozeng Sun
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Feb 7, 2020·Angewandte Chemie·Masaya NakajimaTetsuhiro Nemoto
Mar 12, 2020·Physical Chemistry Chemical Physics : PCCP·Benjamin A Jackson, Evangelos Miliordos
Apr 25, 2020·Physical Chemistry Chemical Physics : PCCP·Xiao LiIgor V Rubtsov
May 6, 2020·Physical Chemistry Chemical Physics : PCCP·Mariagrazia FortinoJulien Bloino
May 23, 2020·Physical Chemistry Chemical Physics : PCCP·Pau Besalú-SalaJosep M Luis
Jun 6, 2020·Physical Chemistry Chemical Physics : PCCP·Alhadji MalloumJeanet Conradie
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Jul 15, 2020·Physical Chemistry Chemical Physics : PCCP·Bo LiLin Shen
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May 18, 2020·The Journal of Chemical Physics·Sree Ganesh BalasubramaniJason M Yu
Apr 4, 2020·The Journal of Chemical Physics·Shuhang J LiDonald G Truhlar
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Jul 3, 2020·The Journal of Chemical Physics·Klaus A Moltved, Kasper P Kepp
Jun 10, 2016·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon

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Methods Mentioned

BETA
GAM
two

Software Mentioned

TDDFT
Gaussian 09
GAM
Gaussian

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