@article{ruiz_about_2003,
	title = {About the calculation of exchange coupling constants in polynuclear transition metal complexes},
	volume = {24},
	copyright = {Copyright © 2003 Wiley Periodicals, Inc.},
	issn = {1096-987X},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/jcc.10257/abstract},
	doi = {10.1002/jcc.10257},
	abstract = {The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We present test calculations on simple model systems based on H · · · He and CH2 · · · He units to compare with Hartree–Fock and multiconfigurational results. Calculations for complete, nonmodeled polynuclear transition metal complexes yield coupling constants in very good agreement with available experimental data. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 982–989, 2003},
	language = {en},
	number = {8},
	urldate = {2014-05-07},
	journal = {Journal of Computational Chemistry},
	author = {Ruiz, Eliseo and Rodríguez-Fortea, Antonio and Cano, Joan and Alvarez, Santiago and Alemany, Pere},
	month = jun,
	year = {2003},
	keywords = {Exchange coupling, broken symmetry, density functional theory, magnetic properties, polynuclear transition metal complexes},
	pages = {982--989},
}

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