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

Rosendo Valero, Ramon Costa, Ib́rio De P. R. Moreira, Donald G. Truhlar, Francesc Illas

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222 Scopus citations

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.

Original languageEnglish (US)
Article number114103
JournalJournal of Chemical Physics
Volume128
Issue number11
DOIs
StatePublished - 2008

Bibliographical note

Funding Information:
Financial support has been provided by the Spanish Ministry of Education and Science (Grant Nos. CTQ2005-08459-CO2-01, UNBA05-33-001, and CTQ2005-03222 and “Ramón y Cajal” program (I.P.R.M.)) and by Generalitat de Catalunya (2005SGR-00697). This work has been supported in part by the National Science Foundation under Grant No. CHE-0704974.

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