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