title: Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules.
abstract: 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.
authors: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA.
authors: Rosendo
authors: R
authors: Valero
authors: Ramon
authors: R
authors: Costa
authors: Ibério
authors: I
authors: de P R Moreira
authors: Donald G
authors: DG
authors: Truhlar
authors: Francesc
authors: F
authors: Illas