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Issue 38, 2012
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An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

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Abstract

We report a new local exchange–correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.

Graphical abstract: An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

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Publication details

The article was received on 18 Jun 2012, accepted on 02 Aug 2012 and first published on 02 Aug 2012


Article type: Communication
DOI: 10.1039/C2CP42025B
Citation: Phys. Chem. Chem. Phys., 2012,14, 13171-13174
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    An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

    R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys., 2012, 14, 13171
    DOI: 10.1039/C2CP42025B

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