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Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

J. Chem. Phys. 128, 114103 (2008); doi:10.1063/1.2838987

Published 19 March 2008

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Rosendo Valero,1 Ramon Costa,2 Ibério de P. R. Moreira,3 Donald G. Truhlar,1 and Francesc Illas3
1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
2Departament de Química Inorgànica and Institut de Química Teòrica i Computacional (IQTCUB) Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain
3Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB) Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain
The performance of the M06 family of exchange-correlation potentials for describing the electronic structure and the Heisenberg magnetic coupling constant (J) is investigated using a set of representative open-shell systems involving two unpaired electrons. The set of molecular systems studied has well defined structures, and their magnetic coupling values are known experimentally. As a general trend, the M06 functional is about equally as accurate as B3LYP or PBE0. The performance of local functionals is important because of their economy and convenience for large-scale calculations; we find that M06-L local functional of the M06 family largely improves over the local spin density approximation and the generalized gradient approximation. ©2008 American Institute of Physics
History: Received 13 December 2007; accepted 8 January 2008; published 19 March 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/114103/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.eg
    Exchange-correlation functionals (in current density functional theory) (atoms and molecules)
  • YEAR: 2008

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