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Exchange coupling in transition-metal complexes via density-functional theory: comparison and reliability of
Eliseo Ruiz1, Antonio Rodríguez-Fortea, Javier Tercero
1Department de Química Inorgànica, and Centre Especial de Recerca en Química Teòrica (CeRQT), Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. eliseo.ruiz@qi.ub.es
Abstract:
Theoretical methods based on density-functional theory with Gaussian, plane waves, and numerical basis sets were employed to evaluate the exchange coupling constants in transition-metal complexes. In the case of the numerical basis set, the effect of different computational parameters was tested. We analyzed whether and how the use of pseudopotentials affects the calculation of the exchange coupling constants. For the three different basis sets, a comparison of the exchange coupling constants and spin distributions shows that both the plane-wave and the numerical basis set approaches are accurate and reliable alternatives to the more established Gaussian basis functions.
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