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Phys Chem Chem Phys. 2012 Oct 14;14(38):13171-4. doi: 10.1039/c2cp42025b.

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.

Author information

1
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA.

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.

PMID:
22910998
DOI:
10.1039/c2cp42025b

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